Carbon-based electrocatalysts for rechargeable Zn–air batteries: design concepts, recent progress and future perspectives

Xiaohong Zou, Mingcong Tang, Qian Lu, Ying Wang, Zongping Shao and Liang An

Energy Environ. Sci., 2024, 17, 386
DOI: 10.1039/D3EE03059H

Theoretical insights into dual-atom catalysts for the oxygen reduction reaction: the crucial role of orbital polarization

Wanjuan Zou, Ruihu Lu, Xiaolin Liu, Gaofan Xiao, Xiaobin Liao, Zhaoyang Wang and Yan Zhao

J. Mater. Chem. A, 2022, 10, 9150
DOI: 10.1039/D2TA00313A

Dual-atom catalysts with microenvironment regulation for water electrolysis

Ruoqing Xu, Rongbo Sun, Hai-Qun Xu, Gang Xie and Jingjie Ge

J. Mater. Chem. A, 2024, 12, 26316
DOI: 10.1039/D4TA03382E

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis

Marc T. M. Koper

Chem. Sci., 2013, 4, 2710
DOI: 10.1039/c3sc50205h

Surface site density and utilization of platinum group metal (PGM)-free Fe–NC and FeNi–NC electrocatalysts for the oxygen reduction reaction

Fang Luo, Stephan Wagner, Ichiro Onishi, Sören Selve, Shuang Li, Wen Ju, Huan Wang, Julian Steinberg, Arne Thomas, Ulrike I. Kramm and Peter Strasser

Chem. Sci., 2021, 12, 384
DOI: 10.1039/D0SC03280H

Theoretical design and experimental implementation of Ag/Au electrodes for the electrochemical reduction of nitrate

Federico Calle-Vallejo, Minghua Huang, John B. Henry, Marc T. M. Koper and Aliaksandr S. Bandarenka

Phys. Chem. Chem. Phys., 2013, 15, 3196
DOI: 10.1039/c2cp44620k

Shifting the surface oxidation cycle to a high-valence subsurface boosts water oxidation

Chanseok Kim, Dasom Jeon, Jin Eun Heo, Hyeongoo Kim, Nayeong Kim, Seo Hyoung Chang, Jungki Ryu and Jun Hee Lee

J. Mater. Chem. A, 2026, 14, 6551
DOI: 10.1039/D5TA04864H

Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene

Jing Sun, Ya-Hui Fang and Zhi-Pan Liu

Phys. Chem. Chem. Phys., 2014, 16, 13733
DOI: 10.1039/C4CP00037D

Tuning the electronic and magnetic properties of penta-graphene using a hydrogen atom: a theoretical study

Lin-Lin Liu, Ying Wang, Chun-Ping Chen, Hong-Xia Yu, Lu-Si Zhao and Xiao-Chun Wang

RSC Adv., 2017, 7, 40200
DOI: 10.1039/C7RA06956A

Progress and challenges in structural, in situ and operando characterization of single-atom catalysts by X-ray based synchrotron radiation techniques

Yuhang Liu, Xiaozhi Su, Jie Ding, Jing Zhou, Zhen Liu, Xiangjun Wei, Hong Bin Yang and Bin Liu

Chem. Soc. Rev., 2024, 53, 11850
DOI: 10.1039/D3CS00967J

Theoretical study of the strain effect on the oxygen reduction reaction activity and stability of FeNC catalyst

Xiaoming Zhang, Zhangxun Xia, Huanqiao Li, Shansheng Yu, Suli Wang and Gongquan Sun

New J. Chem., 2020, 44, 6818
DOI: 10.1039/C9NJ06028F

A ZIF-derived hierarchically porous Fe–Zn–N–C catalyst synthesized via a two-stage pyrolysis for the highly efficient oxygen reduction reaction in both acidic and alkaline media

Fang Li, Xiao-Bo Ding, Qing-Cheng Cao, Yuan-Hang Qin and Cunwen Wang

Chem. Commun., 2019, 55, 13979
DOI: 10.1039/C9CC07489A

Non-noble electrocatalysts discovered by scaling relations of Gibbs-free energies of key oxygen adsorbates in water oxidation

Jihyeon Park, Sinwoo Kang and Jaeyoung Lee

J. Mater. Chem. A, 2022, 10, 15975
DOI: 10.1039/D2TA02594A

Catalytic activity of Co–Nx/C electrocatalysts for oxygen reduction reaction: a density functional theory study

Shyam Kattel, Plamen Atanassov and Boris Kiefer

Phys. Chem. Chem. Phys., 2013, 15, 148
DOI: 10.1039/C2CP42609A

Modulating the d-band center of boron doped single-atom sites to boost the oxygen reduction reaction

He Sun, Mengfan Wang, Xinchuan Du, Yu Jiao, Sisi Liu, Tao Qian, Yichao Yan, Chen Liu, Min Liao, Qinghua Zhang, Linxing Meng, Lin Gu, Jie Xiong and Chenglin Yan

J. Mater. Chem. A, 2019, 7, 20952
DOI: 10.1039/C9TA06949F

Molecular design and coordination regulation of atomically dispersed bi-functional catalysts for oxygen electrocatalysis

Kuang Sheng, Guang Li, Jiayu Hao, Yanqiu Wang, Kaili Shi, Yang Liu, Ning Zhang, Xiaoqing Qiu, Min Liu, Wenzhang Li and Jie Li

J. Mater. Chem. A, 2023, 11, 11089
DOI: 10.1039/D2TA09788E

Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

Federico Calle-Vallejo, Nilay G. Inoglu, Hai-Yan Su, José I. Martínez, Isabela C. Man, Marc T. M. Koper, John R. Kitchin and Jan Rossmeisl

Chem. Sci., 2013, 4, 1245
DOI: 10.1039/c2sc21601a

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

Niels Bendtsen Halck, Valery Petrykin, Petr Krtil and Jan Rossmeisl

Phys. Chem. Chem. Phys., 2014, 16, 13682
DOI: 10.1039/C4CP00571F

On the role of hydroxide species in sulphur- and nitrogen-doped cobalt-based carbon catalysts for the oxygen evolution reaction

Ali Shahraei, Markus Kuebler, Ioanna Martinaiou, K. Alexander Creutz, W. David Z. Wallace, Mohammad A. Nowroozi, Stephen Paul, Natascha Weidler, Robert W. Stark, Oliver Clemens and Ulrike I. Kramm

J. Mater. Chem. A, 2018, 6, 22310
DOI: 10.1039/C8TA05769A

Structural, electronic and catalytic performances of single-atom Fe stabilized by divacancy-nitrogen-doped graphene

Zhiyong Liu, Tingwei He, Kaikai Liu, Weiguang Chen and Yanan Tang

RSC Adv., 2017, 7, 7920
DOI: 10.1039/C6RA28387J

Cobalt and nitrogen co-embedded onion-like mesoporous carbon vesicles as efficient catalysts for oxygen reduction reaction

Mian Li, Xiangjie Bo, Yufan Zhang, Ce Han, Anaclet Nsabimana and Liping Guo

J. Mater. Chem. A, 2014, 2, 11672
DOI: 10.1039/C4TA01078G

Fe–N4 and Co–N4 dual sites for boosting oxygen electroreduction in Zn–air batteries

Dan Wang, Hao Xu, Peixia Yang, Xiangyu Lu, Jingyuan Ma, Ruopeng Li, Lihui Xiao, Jinqiu Zhang and Maozhong An

J. Mater. Chem. A, 2021, 9, 13678
DOI: 10.1039/D1TA03176G

Axial engineering of bilayer single-atom catalysts for enhanced bifunctional oxygen electrocatalysis

Xinge Wu, Wenzhu Tan, Zhaoying Yang, Chao Li, Shuai Shao and XiangYing Meng

Phys. Chem. Chem. Phys., 2025, 27, 20039
DOI: 10.1039/D5CP02199E

Covalent triazine framework modified with coordinatively-unsaturated Co or Ni atoms for CO2 electrochemical reduction

Panpan Su, Kazuyuki Iwase, Takashi Harada, Kazuhide Kamiya and Shuji Nakanishi

Chem. Sci., 2018, 9, 3941
DOI: 10.1039/C8SC00604K

Active site engineering of single-atom carbonaceous electrocatalysts for the oxygen reduction reaction

Guangbo Chen, Haixia Zhong and Xinliang Feng

Chem. Sci., 2021, 12, 15802
DOI: 10.1039/D1SC05867C

Boosting the oxygen reduction reaction behaviour of atomic Fe–N4active sites in porous honeycomb-like carbonviaP heteroatom doping

Jin Li, Kaicai Fan, Hongliang Jiang, Fenghong Lu, Lixiu Cui, Bin Li, Qi Zhang, Gao-Chao Fan, Lingbo Zong and Lei Wang

J. Mater. Chem. A, 2022, 10, 18147
DOI: 10.1039/D2TA04255J

The bifunctional volcano plot: thermodynamic limits for single-atom catalysts for oxygen reduction and evolution

Manuel J. Kolb and Federico Calle-Vallejo

J. Mater. Chem. A, 2022, 10, 5937
DOI: 10.1039/D1TA08366J

Pyrolyzed M–Nx catalysts for oxygen reduction reaction: progress and prospects

Ergui Luo, Yuyi Chu, Jie Liu, Zhaoping Shi, Siyuan Zhu, Liyuan Gong, Junjie Ge, Chang Hyuck Choi, Changpeng Liu and Wei Xing

Energy Environ. Sci., 2021, 14, 2158
DOI: 10.1039/D1EE00142F

Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

Yashpal Singh, Seoin Back and Yousung Jung

Phys. Chem. Chem. Phys., 2018, 20, 21095
DOI: 10.1039/C8CP03130D

TM atoms on B/N doped defective graphene as a catalyst for oxygen reduction reaction: a theoretical study

Xiaoming Zhang, Shansheng Yu, Hong Chen and Weitao Zheng

RSC Adv., 2015, 5, 82804
DOI: 10.1039/C5RA15315H

Exploring high-efficiency electrocatalysts of metal-doped two-dimensional C4N for oxygen reduction, oxygen evolution, and hydrogen evolution reactions by first-principles screening

Xin Chen, Qifang Liu, Hui Zhang and Xiuyun Zhao

Phys. Chem. Chem. Phys., 2022, 24, 26061
DOI: 10.1039/D2CP03795E

Potential dependent and structural selectivity of the oxygen reduction reaction on nitrogen-doped carbon nanotubes: a density functional theory study

P. Zhang, J. S. Lian and Q. Jiang

Phys. Chem. Chem. Phys., 2012, 14, 11715
DOI: 10.1039/c2cp40087a

Theoretical insight into the catalytic activities of oxygen reduction reaction on transition metal–N4 doped graphene

Cong Yin, Hao Tang, Kai Li, Yuan Yuan and Zhijian Wu

New J. Chem., 2018, 42, 9620
DOI: 10.1039/C8NJ01593G

A generalized model for estimating adsorption energies of single atoms on doped carbon materials

Maria G. Minotaki, Julian Geiger, Andrea Ruiz-Ferrando, Albert Sabadell-Rendón and Núria López

J. Mater. Chem. A, 2024, 12, 11049
DOI: 10.1039/D3TA05898K

Computational chemistry for graphene-based energy applications: progress and challenges

Zak E. Hughes and Tiffany R. Walsh

Nanoscale, 2015, 7, 6883
DOI: 10.1039/C5NR00690B

Ultrathin two-dimensional π–d conjugated coordination polymer Co3(hexaaminobenzene)2 nanosheets for highly efficient oxygen evolution

Chun Li, Lingling Shi, Lili Zhang, Peng Chen, Junwu Zhu, Xin Wang and Yongsheng Fu

J. Mater. Chem. A, 2020, 8, 369
DOI: 10.1039/C9TA10644H

Oxygen reduction reaction mechanism on a phosporus-doped pyrolyzed graphitic Fe/N/C catalyst

Hermawan K. Dipojono, Adhitya G. Saputro, Apresio K. Fajrial, Mohammad K. Agusta, Fiki T. Akbar, Febdian Rusydi and Dedy H. B. Wicaksono

New J. Chem., 2019, 43, 11408
DOI: 10.1039/C9NJ02118C

Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions

Yan Jiao, Yao Zheng, Mietek Jaroniec and Shi Zhang Qiao

Chem. Soc. Rev., 2015, 44, 2060
DOI: 10.1039/C4CS00470A

Active sites engineering leads to exceptional ORR and OER bifunctionality in P,N Co-doped graphene frameworks

Guo-Liang Chai, Kaipei Qiu, Mo Qiao, Maria-Magdalena Titirici, Congxiao Shang and Zhengxiao Guo

Energy Environ. Sci., 2017, 10, 1186
DOI: 10.1039/C6EE03446B

Recent advances in noble-metal-free bifunctional oxygen electrode catalysts

Hengqi Liu, Rui Xiong, Shengyu Ma, Ran Wang, Zhiguo Liu, Tai Yao and Bo Song

Energy Adv., 2025, 4, 55
DOI: 10.1039/D4YA00551A

A review on research progress of double perovskite oxides for oxygen evolution reaction electrocatalysts and supercapacitors

Liangdong Chen, Jie Ding and Xinhua Zhu

RSC Appl. Interfaces, 2025, 2, 320
DOI: 10.1039/D4LF00395K

Bifunctional electrocatalysts for Zn–air batteries

E. Davari and D. G. Ivey

Sustainable Energy Fuels, 2018, 2, 39
DOI: 10.1039/C7SE00413C

Multi-functional photocatalytic activity of transition-metal tetraaza[14]annulene frameworks

Wenqing Zhang, Hongxia Bu, Juan Wang, Lanling Zhao, Yuanyuan Qu and Mingwen Zhao

J. Mater. Chem. A, 2021, 9, 4221
DOI: 10.1039/D0TA09879E

Building up the “Genome” of bi-atom catalysts toward efficient HER/OER/ORR

Lihong Zhang, Xiangyu Guo, Shengli Zhang and Shiping Huang

J. Mater. Chem. A, 2022, 10, 11600
DOI: 10.1039/D2TA02050E

Facile synthesis approach of bifunctional Co–Ni–Fe oxyhydroxide and spinel oxide composite electrocatalysts from hydroxide and layered double hydroxide composite precursors

Sho Kitano, Yuki Sato, Reiko Tagusari, Ruijie Zhu, Damian Kowalski, Yoshitaka Aoki and Hiroki Habazaki

RSC Adv., 2023, 13, 10681
DOI: 10.1039/D2RA08096F

A general but still unknown characteristic of active oxygen evolution electrocatalysts

Eleonora Romeo, Francesc Illas and Federico Calle-Vallejo

Chem. Sci., 2023, 14, 3622
DOI: 10.1039/D2SC06832J

Tandem cathode for proton exchange membrane fuel cells

Samira Siahrostami, Mårten E. Björketun, Peter Strasser, Jeff Greeley and Jan Rossmeisl

Phys. Chem. Chem. Phys., 2013, 15, 9326
DOI: 10.1039/c3cp51479j

Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au–water interfaces

Xin Yang, Arghya Bhowmik, Tejs Vegge and Heine Anton Hansen

Chem. Sci., 2023, 14, 3913
DOI: 10.1039/D2SC06696C

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

Oriol Piqué, Francesc Illas and Federico Calle-Vallejo

Phys. Chem. Chem. Phys., 2020, 22, 6797
DOI: 10.1039/D0CP00896F

Strain-induced catalytic enhancement in Co-BTA and Rh-BTA for efficient 2e− oxygen reduction: a DFT study

Ran Tao, Cheng Liu, Weihua Ning and Youyong Li

Phys. Chem. Chem. Phys., 2024, 26, 17660
DOI: 10.1039/D4CP01082E

A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite–water interface

V. Sinha, D. Sun, E. J. Meijer, T. J. H. Vlugt and A. Bieberle-Hütter

Faraday Discuss., 2021, 229, 89
DOI: 10.1039/C9FD00140A

Twenty years after: scaling relations in oxygen electrocatalysis and beyond

Vladislav Ivanistsev, Ritums Cepitis, Jan Rossmeisl and Nadezda Kongi

Chem. Soc. Rev., 2025, 54, 10956
DOI: 10.1039/D5CS00597C

Carbon fragments as highly active metal-free catalysts for the oxygen reduction reaction: a mechanistic study

Keke Mao, Wei Zhang, Jun Dai and Xiao Cheng Zeng

Nanoscale, 2019, 11, 19422
DOI: 10.1039/C9NR05338G

A radar-like iron based nanohybrid as an efficient and stable electrocatalyst for oxygen reduction

Xing Zhong, Lin Liu, Xinde Wang, Huiyou Yu, Guilin Zhuang, Donghai Mei, Xiaonian Li and Jian-guo Wang

J. Mater. Chem. A, 2014, 2, 6703
DOI: 10.1039/C4TA00647J

A density functional theory study of oxygen reduction reaction on non-PGM Fe–Nx–C electrocatalysts

Shyam Kattel, Plamen Atanassov and Boris Kiefer

Phys. Chem. Chem. Phys., 2014, 16, 13800
DOI: 10.1039/c4cp01634c

Construction strategies and interface regulation of heterojunction oxygen electrodes: a review on optimizing the performance of high-efficiency zinc–air batteries

Yaxin Zhao, Kaiyun Xu, Kangbo Li, Liying Zhang, Zhaocheng Xia, Binhan Hu, Yifei Li, Yuhua Xie and Fang Luo

Chem. Commun., 2026
DOI: 10.1039/D5CC07390A

Spin effect regulation as a design principle for M–N–C catalysts for oxygen electrocatalysis

Haiyan Li, Zhanzhao Fu, Yuan Yuan, Di Zhang, Yubo Chen, Hao Li and Ang Cao

Chem. Sci., 2026
DOI: 10.1039/D6SC00439C

Heteroatom-doped carbon catalysts for zinc–air batteries: progress, mechanism, and opportunities

Xiaofeng Zhu, Chuangang Hu, Rose Amal, Liming Dai and Xunyu Lu

Energy Environ. Sci., 2020, 13, 4536
DOI: 10.1039/D0EE02800B

Enhancing HER performance via nitrogen defects: a comparative DFT study of Fe and Ru single-atom catalysts on graphene

Hongyu Yang, Xin Xia, Shijie An, Moujie Huang, Hao Ma, Feng Ye, Chuang Peng and Chao Xu

RSC Adv., 2025, 15, 7682
DOI: 10.1039/D4RA09113B

Bypassing the scaling relations in oxygen electrocatalysis with geometry-adaptive catalysts

Ritums Cepitis, Vladislav Ivaništšev, Jan Rossmeisl and Nadezda Kongi

Catal. Sci. Technol., 2024, 14, 2105
DOI: 10.1039/D4CY00036F

The physics and chemistry of graphene-on-surfaces

Guoke Zhao, Xinming Li, Meirong Huang, Zhen Zhen, Yujia Zhong, Qiao Chen, Xuanliang Zhao, Yijia He, Ruirui Hu, Tingting Yang, Rujing Zhang, Changli Li, Jing Kong, Jian-Bin Xu, Rodney S. Ruoff and Hongwei Zhu

Chem. Soc. Rev., 2017, 46, 4417
DOI: 10.1039/C7CS00256D

How covalence breaks adsorption-energy scaling relations and solvation restores them

Federico Calle-Vallejo, Alexander Krabbe and Juan M. García-Lastra

Chem. Sci., 2017, 8, 124
DOI: 10.1039/C6SC02123A

Structural and mechanistic basis for the high activity of Fe–N–C catalysts toward oxygen reduction

Jingkun Li, Shraboni Ghoshal, Wentao Liang, Moulay-Tahar Sougrati, Frédéric Jaouen, Barr Halevi, Samuel McKinney, Geoff McCool, Chunrong Ma, Xianxia Yuan, Zi-Feng Ma, Sanjeev Mukerjee and Qingying Jia

Energy Environ. Sci., 2016, 9, 2418
DOI: 10.1039/C6EE01160H

Halogen substitutions leading to enhanced oxygen evolution and oxygen reduction reactions in metalloporphyrin frameworks

Sippakorn Wannakao, Thana Maihom, Kanokwan Kongpatpanich, Jumras Limtrakul and Vinich Promarak

Phys. Chem. Chem. Phys., 2017, 19, 29540
DOI: 10.1039/C7CP06187K

Nitrogen functionalized graphite nanofibers/Ir nanoparticles for enhanced oxygen reduction reaction in polymer electrolyte fuel cells (PEFCs)

S. Gouse Peera, A. K. Sahu, S. D. Bhat and S. C. Lee

RSC Adv., 2014, 4, 11080
DOI: 10.1039/c3ra47533f

Oxo transition metal anchored on C3N4 with constructing a high-activity bifunctional electrocatalyst for rechargeable metal–air batteries

Yahui Li, Xiuyun Zhao and Xin Chen

Phys. Chem. Chem. Phys., 2023, 25, 20606
DOI: 10.1039/D3CP02382F

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

Ifan E. L. Stephens, Alexander S. Bondarenko, Ulrik Grønbjerg, Jan Rossmeisl and Ib Chorkendorff

Energy Environ. Sci., 2012, 5, 6744
DOI: 10.1039/c2ee03590a

Unified ORR mechanism criteria via charge–spin–coordination of Fe functional units

Kexin Song, Binbin Yang, Xu Zou, Wei Zhang and Weitao Zheng

Energy Environ. Sci., 2024, 17, 27
DOI: 10.1039/D3EE02644B

Recent advances in single-atom electrocatalysts supported on two-dimensional materials for the oxygen evolution reaction

Yanan Zhou, Jing Li, Xiaoping Gao, Wei Chu, Guoping Gao and Lin-Wang Wang

J. Mater. Chem. A, 2021, 9, 9979
DOI: 10.1039/D1TA00154J

Unveiling the critical role of strain-induced local structure changes in Co–N4 single-atom catalysts for enhanced oxygen reduction and evolution reactions

Yewon Yang, Soyun Lee and Joonhee Kang

Nanoscale, 2026
DOI: 10.1039/D5NR04959H

Hydroxyl group modification improves the electrocatalytic ORR and OER activity of graphene supported single and bi-metal atomic catalysts (Ni, Co, and Fe)

Xiaomei Zhao, Xia Liu, Baoyu Huang, Pu Wang and Yong Pei

J. Mater. Chem. A, 2019, 7, 24583
DOI: 10.1039/C9TA08661G

Catalytic activity trends of pyrite transition metal dichalcogenides for oxygen reduction and evolution

Wooseok Lee, Jongseung Kim, Heejin Kim and Seoin Back

Phys. Chem. Chem. Phys., 2022, 24, 19911
DOI: 10.1039/D2CP01518H

Mechanochemical synthesis of multi-site electrocatalysts as bifunctional zinc–air battery electrodes

Beibei Guo, Qiangjian Ju, Ruguang Ma, Zichuang Li, Qian Liu, Fei Ai, Minghui Yang, Stefan Kaskel, Jun Luo, Tao Zhang and Jiacheng Wang

J. Mater. Chem. A, 2019, 7, 19355
DOI: 10.1039/C9TA06411G

A bifunctional two dimensional TM3(HHTP)2monolayer and its variations for oxygen electrode reactions

B. B. Xiao, H. Y. Liu, X. B. Jiang, Z. D. Yu and Q. Jiang

RSC Adv., 2017, 7, 54332
DOI: 10.1039/C7RA09974F

Graphene-covered transition metal halide molecules as efficient and durable electrocatalysts for oxygen reduction and evolution reactions

Detao Zhang, Jing Zhang, Lele Gong, Yonghao Zhu, Lipeng Zhang and Zhenhai Xia

Phys. Chem. Chem. Phys., 2019, 21, 23094
DOI: 10.1039/C9CP04618F

A density functional theory study of oxygen reduction reaction on Me–N4 (Me = Fe, Co, or Ni) clusters between graphitic pores

Shyam Kattel and Guofeng Wang

J. Mater. Chem. A, 2013, 1, 10790
DOI: 10.1039/c3ta12142a

Structure–activity relationship in Co–N–C catalysts for multiple H2O2-related electrochemical reactions

Jie Yang, Lifang Chen, Xuya Zhu, Wenwen Shi, Mengxue Huang, Chang Liu, Ruimin Ding, Lin Gan and Xi Yin

EES Catal., 2026, 4, 201
DOI: 10.1039/D5EY00224A

Doping engineering: modulating the intrinsic activity of bifunctional carbon-based oxygen electrocatalysts for high-performance zinc–air batteries

Huiling Zhang, Huanzhu Guang, Ruopeng Li, Xiangyu Lu, Hao Xu, Dan Wang, Lihui Xiao, Jinqiu Zhang, Maozhong An and Peixia Yang

J. Mater. Chem. A, 2022, 10, 21797
DOI: 10.1039/D2TA05914B

Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

Siwei Yang, Chaoyu Zhao, Ruxin Qu, Yaxuan Cheng, Huiling Liu and Xuri Huang

RSC Adv., 2021, 11, 3174
DOI: 10.1039/D0RA08652E

Oxygen reduction reaction on neighboring Fe–N4 and quaternary-N sites of pyrolized Fe/N/C catalyst

Adhitya G. Saputro and Hideaki Kasai

Phys. Chem. Chem. Phys., 2015, 17, 3059
DOI: 10.1039/C4CP04811C

Recent advances of noble-metal-free bifunctional oxygen reduction and evolution electrocatalysts

Chang-Xin Zhao, Jia-Ning Liu, Juan Wang, Ding Ren, Bo-Quan Li and Qiang Zhang

Chem. Soc. Rev., 2021, 50, 7745
DOI: 10.1039/D1CS00135C

The potential of zero charge and solvation effects on single-atom M–N–C catalysts for oxygen electrocatalysis

Di Zhang and Hao Li

J. Mater. Chem. A, 2024, 12, 13742
DOI: 10.1039/D4TA02285H

Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C3N4 monolayers: a first-principles study

Huan Niu, Xiting Wang, Chen Shao, Yuanshuang Liu, Zhaofu Zhang and Yuzheng Guo

J. Mater. Chem. A, 2020, 8, 6555
DOI: 10.1039/D0TA00794C

Increasing the active sites and intrinsic activity of transition metal chalcogenide electrocatalysts for enhanced water splitting

Jingbin Huang, Yan Jiang, Tianyun An and Minhua Cao

J. Mater. Chem. A, 2020, 8, 25465
DOI: 10.1039/D0TA08802A

Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

Rui Shang, Stephan N. Steinmann, Bo-Qing Xu and Philippe Sautet

Catal. Sci. Technol., 2020, 10, 1006
DOI: 10.1039/C9CY01935A

Atomically dispersed metal catalysts for the oxygen reduction reaction: synthesis, characterization, reaction mechanisms and electrochemical energy applications

Minmin Liu, Linlin Wang, Kangning Zhao, Shanshan Shi, Qinsi Shao, Lei Zhang, Xueliang Sun, Yufeng Zhao and Jiujun Zhang

Energy Environ. Sci., 2019, 12, 2890
DOI: 10.1039/C9EE01722D

Thermodynamic assessment of the oxygen reduction activity in aqueous solutions

Vladimir Tripkovic

Phys. Chem. Chem. Phys., 2017, 19, 29381
DOI: 10.1039/C7CP05448C

Theoretical Investigation on the Single Transition-Metal Atom-Decorated Defective MoS2 for Electrocatalytic Ammonia Synthesis

Haoran Guo, Lei Li, Xingyong Wang, Ge Yao, Haibo Yu, Ziqi Tian, Baihai Li and Liang Chen

ACS Appl. Mater. Interfaces, 2019, 11, 36506
DOI: 10.1021/acsami.9b07705

One single-atom Mn doping strategy enabling two functions of oxygen reduction reaction and pseudocapacitive performance

Ping Li, Chunliu Zhu, Lei Yang, Jing Shi, Wei Hu, Zhi Li, Jingyi Wu and Huanlei Wang

Energy Storage Materials, 2024, 71, 103639
DOI: 10.1016/j.ensm.2024.103639

Cu Nanoclusters Accelerate the Rate‐Determining Step of Oxygen Reduction on Fe─N─C in All pH Range

Chen Liang, Xu Han, Tianyu Zhang, Bo Dong, Yaping Li, Zhongbin Zhuang, Aijuan Han and Junfeng Liu

Advanced Energy Materials, 2024, 14
DOI: 10.1002/aenm.202303935

Structural Selectivity of CO Oxidation on Fe/N/C Catalysts

P. Zhang, X. F. Chen, J. S. Lian and Q. Jiang

J. Phys. Chem. C, 2012, 116, 17572
DOI: 10.1021/jp304097m

Advancement of Platinum (Pt)-Free (Non-Pt Precious Metals) and/or Metal-Free (Non-Precious-Metals) Electrocatalysts in Energy Applications: A Review and Perspectives

Mahesh Datt Bhatt and Jin Yong Lee

Energy Fuels, 2020, 34, 6634
DOI: 10.1021/acs.energyfuels.0c00953

Stability and activity of organometallic phthalocyanine sheets for oxygen reduction and oxygen evolution reactions: A DFT study

Walter Orellana

Electrochimica Acta, 2025, 514, 145602
DOI: 10.1016/j.electacta.2024.145602

Molecular bonding-based descriptors for surface adsorption and reactivity

Benjamin D. Dunnington and J.R. Schmidt

Journal of Catalysis, 2015, 324, 50
DOI: 10.1016/j.jcat.2015.01.017

Highly efficient unitized regenerative hydrogen peroxide cycle cell with ultralow overpotential for renewable energy storage

Jie Yang, Ruimin Ding, Chang Liu, Shanshan Liu, Qinchao Xu, Lifang Chen, Jingchao Chen, Junfen Li and Xi Yin

Journal of Power Sources, 2022, 545, 231948
DOI: 10.1016/j.jpowsour.2022.231948

Accounting for Dispersion Effects in the DFT Framework of Electrocatalysis: A Hybrid Solvation Model-Based Case Study of the Oxygen Reduction Reaction

Akhil S. Nair and Biswarup Pathak

J. Phys. Chem. C, 2022, 126, 6171
DOI: 10.1021/acs.jpcc.1c09207

A first principles analysis of potential-dependent structural evolution of active sites in Fe-N-C catalysts

Ankita Morankar, Siddharth Deshpande, Zhenhua Zeng, Plamen Atanassov and Jeffrey Greeley

Proc. Natl. Acad. Sci. U.S.A., 2023, 120
DOI: 10.1073/pnas.2308458120

Quantifying the density and utilization of active sites in non-precious metal oxygen electroreduction catalysts

Nastaran Ranjbar Sahraie, Ulrike I. Kramm, Julian Steinberg, Yuanjian Zhang, Arne Thomas, Tobias Reier, Jens-Peter Paraknowitsch and Peter Strasser

Nat Commun, 2015, 6
DOI: 10.1038/ncomms9618

A Single‐Atom Iridium Heterogeneous Catalyst in Oxygen Reduction Reaction

Meiling Xiao, Jianbing Zhu, Gaoran Li, Na Li, Shuang Li, Zachary Paul Cano, Lu Ma, Peixin Cui, Pan Xu, Gaopeng Jiang, Huile Jin, Shun Wang, Tianpin Wu, Jun Lu, Aiping Yu, Dong Su and Zhongwei Chen

Angewandte Chemie, 2019, 131, 9742
DOI: 10.1002/ange.201905241

Computational screening of two-dimensional coordination polymers as efficient catalysts for oxygen evolution and reduction reaction

Guoping Gao, Eric R. Waclawik and Aijun Du

Journal of Catalysis, 2017, 352, 579
DOI: 10.1016/j.jcat.2017.06.032

Single atom catalysts supported on metallic C5N monolayers for oxygen reduction/evolution reactions with more active sites than loaded metal atoms

Zhen Yang, Yan Li, Chenze Qi and Chengxin Wang

Applied Surface Science, 2023, 614, 156048
DOI: 10.1016/j.apsusc.2022.156048

Efficient degradation of chlorinated phenolic compounds by Fe@Cu materials with enhanced oxygen reduction reaction

Shuzhen Yang, Yanfang Huang, Yifan Du, Jingwen Wang, Bingbing Liu and Guihong Han

Separation and Purification Technology, 2023, 318, 124047
DOI: 10.1016/j.seppur.2023.124047

First-Principles Landscape of Single Atomic Catalysts to Metal Catalysts

Mengjiao Li, Ruihu Lu, Yu Mao, Zhixin Hu and Ziyun Wang

J. Phys. Chem. C, 2024, 128, 1964
DOI: 10.1021/acs.jpcc.3c07782

Strategies to improve the activity and stability of Fe-based catalysts for oxygen electrocatalysis

Qiuyue Lu, Zhenlu Wang and Jingqi Guan

Journal of Catalysis, 2026, 453, 116462
DOI: 10.1016/j.jcat.2025.116462

Exploring the Inner- and Outer-Sphere Mechanistic Pathways of ORR on M–N–Cs with Pyrrolic MN4 Motifs

Jian Liang Low, Christina Roth and Beate Paulus

J. Phys. Chem. C, 2024, 128, 5075
DOI: 10.1021/acs.jpcc.4c00299

Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

F. Calle-Vallejo, J. I. Martínez, J. M. García-Lastra, J. Rossmeisl and M. T. M. Koper

Phys. Rev. Lett., 2012, 108
DOI: 10.1103/PhysRevLett.108.116103

Accelerating CO2 Electroreduction to CO Over Pd Single‐Atom Catalyst

Qun He, Ji Hoon Lee, Daobin Liu, Yumeng Liu, Zhexi Lin, Zhenhua Xie, Sooyeon Hwang, Shyam Kattel, Li Song and Jingguang G. Chen

Adv Funct Materials, 2020, 30
DOI: 10.1002/adfm.202000407

A new C=C embedded porphyrin sheet with superior oxygen reduction performance

Yawei Li, Shunhong Zhang, Jiabing Yu, Qian Wang, Qiang Sun and Puru Jena

Nano Res., 2015, 8, 2901
DOI: 10.1007/s12274-015-0795-x

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

Beibei Xiao, Hui Zhu, HouYi Liu, XiaoBao Jiang and Qing Jiang

Front. Chem., 2018, 6
DOI: 10.3389/fchem.2018.00351

Bifunctional Single Atom Catalysts for Rechargeable Zinc–Air Batteries: From Dynamic Mechanism to Rational Design

Peng Zhang, Kuo Chen, Jiaye Li, Minmin Wang, Min Li, Yunqi Liu and Yuan Pan

Advanced Materials, 2023, 35
DOI: 10.1002/adma.202303243

Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides?

Federico Calle-Vallejo, Oscar A. Díaz-Morales, Manuel J. Kolb and Marc T. M. Koper

ACS Catal., 2015, 5, 869
DOI: 10.1021/cs5016657

Metal Element Doping Graphene for the Oxygen Electrode: A Density Functional Calculation

L.Q. Cai, H. Zhu, Ye Liu, Z.Y. Jiang, H.Y. Liu and Z.D. Yu

International Journal of Electrochemical Science, 2019, 14, 598
DOI: 10.20964/2019.01.47

Built-in electric field governed electronic manipulation in Schottky heterostructures toward efficient water electrolysis

Xin Wang, Mingyue Li, Nan Zhang, Guangtao Ma, Ruibing Jiang, Ning Zhang and Caihong Fang

Applied Catalysis B: Environment and Energy, 2026, 383, 126074
DOI: 10.1016/j.apcatb.2025.126074

Silver Nanoparticles Encapsulated in an N-Doped Porous Carbon Matrix as High-Active Catalysts toward Oxygen Reduction Reaction via Electron Transfer to Outer Graphene Shells

Minxue Huang, Shuai Liu, Shipeng Gong, Pengping Xu, Kang Yang, Shi Chen, Changlai Wang and Qianwang Chen

ACS Sustainable Chem. Eng., 2019, 7, 16511
DOI: 10.1021/acssuschemeng.9b03736

Bimetallic alloys encapsulated in fullerenes as efficient oxygen reduction or oxygen evolution reaction catalysts: A density functional theory study

Xin Chen, Shihong Huang and Hui Zhang

Journal of Alloys and Compounds, 2022, 894, 162508
DOI: 10.1016/j.jallcom.2021.162508

Designing fluorographene with FeN4 and CoN4 moieties for oxygen electrode reaction: A density functional theory study

B.B. Xiao, L. Yang, H.Y. Liu, X.B. Jiang, B. Aleksandr, E.H. Song and Q. Jiang

Applied Surface Science, 2021, 537, 147846
DOI: 10.1016/j.apsusc.2020.147846

How to Chemically Tailor Metal-Porphyrin-Like Active Sites on Carbon Nanotubes and Graphene for Minimal Overpotential in the Electrochemical Oxygen Evolution and Oxygen Reduction Reactions

Mu-Jeng Cheng, Martin Head-Gordon and Alexis T. Bell

J. Phys. Chem. C, 2014, 118, 29482
DOI: 10.1021/jp507638v

Nitrogen‐Doped Carbon Electrocatalysts Decorated with Transition Metals for the Oxygen Reduction Reaction

Ruifeng Zhou, Mietek Jaroniec and Shi‐Zhang Qiao

ChemCatChem, 2015, 7, 3808
DOI: 10.1002/cctc.201500411

One-step construction of multi-doped nanoporous carbon-based nanoarchitecture as an advanced bifunctional oxygen electrode for Zn-Air batteries

Kai He, Jiantao Zai, Xi Liu, Ye Zhu, Asma Iqbal, Tsegaye Tadesse Tsega, Yuchi Zhang, Nazakat Ali and Xuefeng Qian

Applied Catalysis B: Environmental, 2020, 265, 118594
DOI: 10.1016/j.apcatb.2020.118594

FeCoN Co-doped Hollow Carbon Nanocage Grafted with Carbon Nanotubes as an Electrocatalyst for Enhanced Oxygen Reduction Reaction

Yunyun Cheng, Shuozhen Hu, Guoming Luo, Zhaoqun Gao and Xinsheng Zhang

ACS Appl. Energy Mater., 2023, 6, 2010
DOI: 10.1021/acsaem.2c03936

Structural Design Strategy and Active Site Regulation of High‐Efficient Bifunctional Oxygen Reaction Electrocatalysts for Zn–Air Battery

Xu Liu, Guangying Zhang, Lei Wang and Honggang Fu

Small, 2021, 17
DOI: 10.1002/smll.202006766

Single-atom catalysis for zinc-air/O2 batteries, water electrolyzers and fuel cells applications

Tayyaba Najam, Syed Shoaib Ahmad Shah, Shumaila Ibraheem, Xingke Cai, Ejaz Hussain, Suleman Suleman, Muhammad Sufyan Javed and Panagiotis Tsiakaras

Energy Storage Materials, 2022, 45, 504
DOI: 10.1016/j.ensm.2021.11.050

Density Functional Theory Study of Ni–Nx/C Electrocatalyst for Oxygen Reduction in Alkaline and Acidic Media

Shyam Kattel, Plamen Atanassov and Boris Kiefer

J. Phys. Chem. C, 2012, 116, 17378
DOI: 10.1021/jp3044708

Electronic modulation optimizes OH* intermediate adsorption on Co-Nx-C sites via coupling CoNi alloy in hollow carbon nanopolyhedron toward efficient reversible oxygen electrocatalysis

Yangyang Tan, Zeyi Zhang, Zhao Lei, Liyue Yu, Wei Wu, Zichen Wang and Niancai Cheng

Applied Catalysis B: Environmental, 2022, 304, 121006
DOI: 10.1016/j.apcatb.2021.121006

Iron-zinc bimetal embedded N-doped graphene for the oxygen reduction reaction catalysis: A density functional theory study

Shihong Huang, Qingan Qiao, Xin Chen and Shenglan Qing

Diamond and Related Materials, 2021, 116, 108431
DOI: 10.1016/j.diamond.2021.108431

Theoretical tuning of local coordination environment of metal-nitrogen doped carbon catalysts for selective chlorine-evolution reaction

Seokhyun Choung, Heejae Yang, Jinuk Moon, Wongyu Park, Hyeokjoon June, Chaesung Lim and Jeong Woo Han

Catalysis Today, 2024, 425, 114358
DOI: 10.1016/j.cattod.2023.114358

Applications of Atomically Dispersed Oxygen Reduction Catalysts in Fuel Cells and Zinc–Air Batteries

Qiaoqiao Zhang and Jingqi Guan

Energy & Environ Materials, 2021, 4, 307
DOI: 10.1002/eem2.12128

Recent Insights into the Oxygen-Reduction Electrocatalysis of Fe/N/C Materials

Wang Wang, Qingying Jia, Sanjeev Mukerjee and Shengli Chen

ACS Catal., 2019, 9, 10126
DOI: 10.1021/acscatal.9b02583

High-Throughput Approach Exploitation: Two-Dimensional Double-Metal Sulfide (M2S2) of Efficient Electrocatalysts for Oxygen Reduction Reaction in Fuel Cells

Yi Xiao and Li Tang

Energy Fuels, 2020, 34, 5006
DOI: 10.1021/acs.energyfuels.0c00297

The inherent kinetic electrochemical reduction of oxygen into H2O on FeN4-carbon: A density functional theory study

Jing Zhang, Zhijian Wang and Zhenping Zhu

Journal of Power Sources, 2014, 255, 65
DOI: 10.1016/j.jpowsour.2014.01.008

Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts

Edward F. Holby and Piotr Zelenay

Nano Energy, 2016, 29, 54
DOI: 10.1016/j.nanoen.2016.05.025

Fabrication of the pyrolyzing carbon-supported cobalt–dicyandiamide electrocatalysts and study on the active sites and mechanism for oxygen reduction in alkaline electrolyte

Rong Zhang, Lu Liu, Jing Zhang, Wenyang Wang, Fei Ma, Ruifeng Li and Lizhen Gao

J Solid State Electrochem, 2015, 19, 1695
DOI: 10.1007/s10008-015-2788-9

Anti-dissolution Pt single site with Pt(OH)(O3)/Co(P) coordination for efficient alkaline water splitting electrolyzer

Lingyou Zeng, Zhonglong Zhao, Fan Lv, Zhonghong Xia, Shi-Yu Lu, Jiong Li, Kaian Sun, Kai Wang, Yingjun Sun, Qizheng Huang, Yan Chen, Qinghua Zhang, Lin Gu, Gang Lu and Shaojun Guo

Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-31406-0

Iron-embedded boron nitride nanosheet as a promising electrocatalyst for the oxygen reduction reaction (ORR): A density functional theory (DFT) study

Li-yan Feng, Yue-jie Liu and Jing-xiang Zhao

Journal of Power Sources, 2015, 287, 431
DOI: 10.1016/j.jpowsour.2015.04.094

Anchoring an Fe Dimer on Nitrogen-Doped Graphene toward Highly Efficient Electrocatalytic Ammonia Synthesis

Zhe Zhang, Xiang Huang and Hu Xu

ACS Appl. Mater. Interfaces, 2021, 13, 43632
DOI: 10.1021/acsami.1c11585

Single Atoms on Graphene for Energy Storage and Conversion

Linlin Zhang, Yijing Wang, Zhiqiang Niu and Jun Chen

Small Methods, 2019, 3
DOI: 10.1002/smtd.201800443

A Supported Metal Dual-Atom Site Catalyst for Oxygen Reduction: A First-Principles Study

Xianjun Chen, Chun Xu, Feng He, Minggang Huang and Hua Ji

Russ J Electrochem, 2024, 60, 486
DOI: 10.1134/S1023193524700022

Recent Progress of Non-Pt Catalysts for Oxygen Reduction Reaction in Fuel Cells

Qing Chen, Zhou Zhang, Ruiquan Zhang, Maocong Hu, Ling Shi and Zhenhua Yao

Processes, 2023, 11, 361
DOI: 10.3390/pr11020361

Theoretical study of transition metal-oxygen doped carbon for oxygen reduction reaction

Wei Tang, Peng Zhang, Bei-Bei Xiao, Hao Hu and Jian-Li Mi

Materials Today Communications, 2024, 39, 108860
DOI: 10.1016/j.mtcomm.2024.108860

Active Sites and Mechanisms for Oxygen Reduction Reaction on Nitrogen-Doped Carbon Alloy Catalysts: Stone–Wales Defect and Curvature Effect

Guo-Liang Chai, Zhufeng Hou, Da-Jun Shu, Takashi Ikeda and Kiyoyuki Terakura

J. Am. Chem. Soc., 2014, 136, 13629
DOI: 10.1021/ja502646c

Coordination environments tune the activity of oxygen catalysis on single atom catalysts: A computational study

Gaofan Xiao, Ruihu Lu, Jianfeng Liu, Xiaobin Liao, Zhaoyang Wang and Yan Zhao

Nano Res., 2022, 15, 3073
DOI: 10.1007/s12274-021-3964-0

Fe/Nx clusters embedded in graphene with tunable properties for gas separation

Afshan Mohajeri and Akbar Omidvar

Synthetic Metals, 2018, 241, 39
DOI: 10.1016/j.synthmet.2018.04.003

Why Do Weak-Binding M–N–C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?

Di Zhang, Fangxin She, Jiaxiang Chen, Li Wei and Hao Li

J. Am. Chem. Soc., 2025, 147, 6076
DOI: 10.1021/jacs.4c16733

Electron structure and defect co-modulation to boost zinc storage performance of urchin-like VS4-based microspheres as advanced cathodes for aqueous Zn-ion batteries

Xinyi Zhou, Yuanxia Li, Ji Chen, Qiaoji Zheng, Yu Huo, Fengyu Xie and Dunmin Lin

Chemical Engineering Journal, 2023, 471, 144738
DOI: 10.1016/j.cej.2023.144738

The Nature and Stability of Transition Metal‐Anchored Nitrogen‐Doped Graphene Single‐Atom Catalysts

Angelina N. van Dam and Pascal Vermeeren

Chemistry A European J, 2025, 31
DOI: 10.1002/chem.202501654

Ruthenium-based composites: Unlocking the application potential of rechargeable zinc-air batteries

Qian Lu, Xiaohong Zou, Jie Wang, Ying Wang and Zongping Shao

Energy Storage Materials, 2026, 84, 104880
DOI: 10.1016/j.ensm.2026.104880

Transforming Adsorption-Energy Linear Correlations via Rescaling and Segmentation

Nerea Azcona-Aliende, Paramaconi Rodriguez and Federico Calle-Vallejo

ACS Catal., 2026, 16, 5805
DOI: 10.1021/acscatal.5c08978

Beyond the top of the volcano? – A unified approach to electrocatalytic oxygen reduction and oxygen evolution

Michael Busch, Niels B. Halck, Ulrike I. Kramm, Samira Siahrostami, Petr Krtil and Jan Rossmeisl

Nano Energy, 2016, 29, 126
DOI: 10.1016/j.nanoen.2016.04.011

Atomic-level tuning of Co–N–C catalyst for high-performance electrochemical H2O2 production

Euiyeon Jung, Heejong Shin, Byoung-Hoon Lee, Vladimir Efremov, Suhyeong Lee, Hyeon Seok Lee, Jiheon Kim, Wytse Hooch Antink, Subin Park, Kug-Seung Lee, Sung-Pyo Cho, Jong Suk Yoo, Yung-Eun Sung and Taeghwan Hyeon

Nat. Mater., 2020, 19, 436
DOI: 10.1038/s41563-019-0571-5

Reversible hydrogen adsorption on Co/N 4 cluster embedded in graphene: The role of charge manipulation

Akbar Omidvar

Chemical Physics, 2017, 493, 85
DOI: 10.1016/j.chemphys.2017.06.010

3d-Orbital Occupancy Regulated Ir-Co Atomic Pair Toward Superior Bifunctional Oxygen Electrocatalysis

Meiling Xiao, Jianbing Zhu, Shuang Li, Gaoran Li, Wenwen Liu, Ya-Ping Deng, Zhengyu Bai, Lu Ma, Ming Feng, Tianpin Wu, Dong Su, Jun Lu, Aiping Yu and Zhongwei Chen

ACS Catal., 2021, 11, 8837
DOI: 10.1021/acscatal.1c02165

Rational Design of 3d-Transition Metal Phthalocyanine Sheet Electrocatalysts for Overall Water Splitting and Metal–Air Batteries: A DFT Investigation

Muhammad Rafiq, Sami Ur Rahman, Shehna Farooq, Omme Habiba Abbasi, Adel Al-Salihy, Wenjuan Xu, Abdulwahab Salah, Dan Xie, Wenliang Li and Jingping Zhang

Energy Fuels, 2026
DOI: 10.1021/acs.energyfuels.6c00242

Novel catalytic activity for oxygen reduction reaction on MnN4 embedded graphene: A dispersion-corrected density functional theory study

Zhansheng Lu, Guoliang Xu, Chaozheng He, Tianxing Wang, Lin Yang, Zongxian Yang and Dongwei Ma

Carbon, 2015, 84, 500
DOI: 10.1016/j.carbon.2014.12.048

Understanding the hydrolysis mechanism of cyanogen chloride on copper and chromium surfaces

Ze Yang, Xin Li, Lingxuan Zhang, Ting Zhao, Yue Wu, Yan Xue, Yanren Jin, Tong Zhao, Zhuo Cao and Wang Gao

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202304309

Oxygen Reduction Reaction Mechanisms on Heteroatom-Doped Single-Walled Carbon Nanotube Catalysts: Insights from a Theoretical Study

Ying Wang, Wei Song, Meiqing Li and Zhijian Wu

J. Electrochem. Soc., 2019, 166, F670
DOI: 10.1149/2.1071910jes

Atomic-scale modeling of C/N kinetic stability descriptors for PGM-free electrocatalysts at finite temperatures

Hasnain Hafiz, Piotr Zelenay and Edward F. Holby

Applied Catalysis B: Environmental, 2023, 339, 123158
DOI: 10.1016/j.apcatb.2023.123158

Effect of Transition Metals on the Structure and Performance of the Doped Carbon Catalysts Derived From Polyaniline and Melamine for ORR Application

Hongliang Peng, Fangfang Liu, Xiaojun Liu, Shijun Liao, Chenghang You, Xinlong Tian, Haoxiong Nan, Fan Luo, Huiyu Song, Zhiyong Fu and Peiyan Huang

ACS Catal., 2014, 4, 3797
DOI: 10.1021/cs500744x

Metal–Nitrogen–Carbon Catalysts of Specifically Coordinated Configurations toward Typical Electrochemical Redox Reactions

Yongxia Wang, Xiangzhi Cui, Luwei Peng, Lulu Li, Jinli Qiao, Haitao Huang and Jianlin Shi

Advanced Materials, 2021, 33
DOI: 10.1002/adma.202100997

Facile electrospinning preparation of phosphorus and nitrogen dual-doped cobalt-based carbon nanofibers as bifunctional electrocatalyst

Zhuang Wang, Pengjian Zuo, Liquan Fan, Jianan Han, Yueping Xiong and Geping Yin

Journal of Power Sources, 2016, 311, 68
DOI: 10.1016/j.jpowsour.2016.02.012

Elucidating the Origin of Hydrogen Evolution Reaction Activity in Mono- and Bimetallic Metal- and Nitrogen-Doped Carbon Catalysts (Me–N–C)

Ali Shahraei, Ashkan Moradabadi, Ioanna Martinaiou, Stefan Lauterbach, Sebastian Klemenz, Stephanie Dolique, Hans-Joachim Kleebe, Payam Kaghazchi and Ulrike I. Kramm

ACS Appl. Mater. Interfaces, 2017, 9, 25184
DOI: 10.1021/acsami.7b01647

Dissociation of O2 molecule on Fe/Nx clusters embedded in C60 fullerene, carbon nanotube and graphene

Akbar Omidvar

Synthetic Metals, 2017, 234, 38
DOI: 10.1016/j.synthmet.2017.10.010

Nitrogen coordinated silicon-doped graphene as a potential alternative metal-free catalyst for CO oxidation

Yanan Tang, Weiguang Chen, Zigang Shen, Shanshan Chang, Mingyu Zhao and Xianqi Dai

Carbon, 2017, 111, 448
DOI: 10.1016/j.carbon.2016.10.028

Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a density functional theory study

Xin Chen, Liang Luo, Shihong Huang, Xingbo Ge and Xiuyun Zhao

Front. Chem. Sci. Eng., 2023, 17, 570
DOI: 10.1007/s11705-022-2247-y

Electrostatic spun hierarchically porous carbon matrix with CoSe2/Co heterostructure as bifunctional electrocatalysts for zinc-air batteries

Junfeng Huang, Qi Luo, Jizhao Zou, Xierong Zeng, Bingbing Chen, Hongliang Wu and Qijian Tang

Journal of Alloys and Compounds, 2021, 875, 160056
DOI: 10.1016/j.jallcom.2021.160056

Spectroscopic Observation of a Hydrogenated CO Dimer Intermediate During CO Reduction on Cu(100) Electrodes

Elena Pérez‐Gallent, Marta C. Figueiredo, Federico Calle‐Vallejo and Marc T. M. Koper

Angewandte Chemie, 2017, 129, 3675
DOI: 10.1002/ange.201700580

M-porphyrin (M = Mn, Co) carbon materials as oxygen reduction catalysts from density functional studies

Jie Zhao, Wencheng Wang, Xiaochun Qu, Yanan Meng and Zhijian Wu

Molecular Physics, 2020, 118, e1687949
DOI: 10.1080/00268976.2019.1687949

Recent advances in spinel-type electrocatalysts for bifunctional oxygen reduction and oxygen evolution reactions

Xiao-Meng Liu, Xiaoyang Cui, Kamran Dastafkan, Hao-Fan Wang, Cheng Tang, Chuan Zhao, Aibing Chen, Chuanxin He, Minghan Han and Qiang Zhang

Journal of Energy Chemistry, 2021, 53, 290
DOI: 10.1016/j.jechem.2020.04.012

Applications of metal–organic framework-derived materials in fuel cells and metal-air batteries

Xudong Wen, Qiaoqiao Zhang and Jingqi Guan

Coordination Chemistry Reviews, 2020, 409, 213214
DOI: 10.1016/j.ccr.2020.213214

Direct measurement of the oxygen reduction reaction kinetics on iron phthalocyanine using advanced transient voltammetry

Rifael Z. Snitkoff-Sol, Or Rimon, Alan M. Bond and Lior Elbaz

Nat Catal, 2024, 7, 139
DOI: 10.1038/s41929-023-01086-0

Material design and catalyst-membrane electrode interface engineering for high-performance rechargeable zinc-air batteries

Bolong Yang, Weiqian Liu, Tao Gu and Zhansheng Wu

Energy Storage Materials, 2025, 74, 103985
DOI: 10.1016/j.ensm.2024.103985

Recent Advances in Breaking Scaling Relations for Effective Electrochemical Conversion of CO2

Yawei Li and Qiang Sun

Advanced Energy Materials, 2016, 6
DOI: 10.1002/aenm.201600463

Density Functional Theory Study of Single-Atom Transition Metal Catalysts Supported on Pyridine-Substituted Graphene Nanosheets for Oxygen Reduction Reaction

Luis Angel Alvarado-Leal, Héctor Noé Fernández-Escamilla, Jose Israel Paez-Ornelas, Eduardo Gerardo Perez-Tijerina, Jonathan Guerrero-Sanchez, Jose Manuel Romo-Herrera and Noboru Takeuchi

ACS Appl. Nano Mater., 2024, 7, 338
DOI: 10.1021/acsanm.3c04535

Recent Advances in Carbon‐Based Bifunctional Oxygen Catalysts for Zinc‐Air Batteries

Daolan Liu, Yueyu Tong, Xiao Yan, Ji Liang and Shi X. Dou

Batteries & Supercaps, 2019, 2, 743
DOI: 10.1002/batt.201900052

Exploring the catalytic activity of metal‐fullerene C 58 M (M = Mn, Fe, Co, Ni, and Cu) toward oxygen reduction and CO oxidation by density functional theory

Xin Chen, Fan Ge, Junbo Chang and Nanjun Lai

Int J Energy Res, 2019
DOI: 10.1002/er.4768

First-principles study on the hydrogenation of the O2 on TiN4 embedded graphene

Lu Zhan-Sheng, Li Yan, Cheng Ying-Jie, Li Shuo, Zhang Xi-Lin, Xu Guo-Liang and Yang Zong-Xian

Acta Phys. Sin., 2015, 64, 216101
DOI: 10.7498/aps.64.216101

Recent Advances in Electrode Design for Rechargeable Zinc–Air Batteries

Jinfa Chang, Guanzhi Wang and Yang Yang

Small Science, 2021, 1
DOI: 10.1002/smsc.202100044

Theoretical insights into multi-metal atoms embedded nitrogen-doped graphene as efficient bifunctional catalysts for oxygen reduction and evolution reactions

Chenchen Ma, Jianguang Feng, Chenhao Xia, Chenggong Du, Xing Chen, Beili Pang, Hongzhou Dong, Liyan Yu and Lifeng Dong

Applied Surface Science, 2022, 605, 154714
DOI: 10.1016/j.apsusc.2022.154714

MOFs fertilized transition-metallic single-atom electrocatalysts for highly-efficient oxygen reduction: Spreading the synthesis strategies and advanced identification

Kexin Song, Yu Feng, Wei Zhang and Weitao Zheng

Journal of Energy Chemistry, 2022, 67, 391
DOI: 10.1016/j.jechem.2021.10.011

Iridium–Iron Diatomic Active Sites for Efficient Bifunctional Oxygen Electrocatalysis

Zhipeng Yu, Chaowei Si, Alec P. LaGrow, Zhixin Tai, Wolfgang A. Caliebe, Akhil Tayal, Maria J. Sampaio, Juliana P. S. Sousa, Isilda Amorim, Ana Araujo, Lijian Meng, Joaquim L. Faria, Junyuan Xu, Bo Li and Lifeng Liu

ACS Catal., 2022, 12, 9397
DOI: 10.1021/acscatal.2c01861

Recent progress of dual-atom catalysts on zinc-air batteries

Kexin Wang, Xu Zhang, Jing Lyu, Miao Tian, Xingyang Wu, Xiang Li, Dashuang Wang, Zhongkai Hao and Yuxin Zhang

Nano Materials Science, 2024
DOI: 10.1016/j.nanoms.2024.09.008

Density Functional Theory (DFT) Calculations for Oxygen Reduction Reaction Mechanisms on Metal-, Nitrogen- co-doped Graphene (M-N2-G (M = Ti, Cu, Mo, Nb and Ru)) Electrocatalysts

Mahesh Datt Bhatt, Geunsik Lee and Jae Sung Lee

Electrochimica Acta, 2017, 228, 619
DOI: 10.1016/j.electacta.2017.01.100

A Single‐Atom Iridium Heterogeneous Catalyst in Oxygen Reduction Reaction

Meiling Xiao, Jianbing Zhu, Gaoran Li, Na Li, Shuang Li, Zachary Paul Cano, Lu Ma, Peixin Cui, Pan Xu, Gaopeng Jiang, Huile Jin, Shun Wang, Tianpin Wu, Jun Lu, Aiping Yu, Dong Su and Zhongwei Chen

Angew Chem Int Ed, 2019, 58, 9640
DOI: 10.1002/anie.201905241

Nitrogen and sulfur co-doped graphene/carbon nanotube as metal-free electrocatalyst for oxygen evolution reaction: the enhanced performance by sulfur doping

Jujiao Zhao, Yanming Liu, Xie Quan, Shuo Chen, Huimin Zhao and Hongtao Yu

Electrochimica Acta, 2016, 204, 169
DOI: 10.1016/j.electacta.2016.04.034

Cobalt-Phosphorus Decorated Graphene as Electrocatalyst for Oxygen Reduction Reactions: A Density Functional Theory Study

F.X. Chen, L.B. Yu, S.S. Liu, C. J.D. Monthe, M. Wu, X.B. Jiang and Z.F. Yuan

International Journal of Electrochemical Science, 2021, 16, 210332
DOI: 10.20964/2021.03.48

DFT study of C2N-supported Ag3M (M = Cu, Pd, and Pt) clusters as potential oxygen reduction reaction catalysts

Xin Chen, Yizhen Zhang, Rui Hu, Shenglan Qing and Hui Zhang

Chemical Engineering Science, 2021, 239, 116642
DOI: 10.1016/j.ces.2021.116642

Unveiling a Surface Electronic Descriptor for Fe–Co Mixing Enhanced the Stability and Efficiency of Perovskite Oxygen Evolution Electrocatalysts

Yongchul Kim, Miran Ha, Rohit Anand, Mohammad Zafari, Jeong Min Baik, Hyesung Park and Geunsik Lee

ACS Catal., 2022, 12, 14698
DOI: 10.1021/acscatal.2c04424

Unveiling the potential of ultra-low load Co on porous carbon-rich SiCN(O) fibre mats towards oxygen electrocatalysis in alkaline medium

Eranezhuth Wasan Awin, Marwan Ben Miled, Clément Comminges, Aurélien Habrioux, Samuel Bernard, Stefan Schafföner and Günter Motz

International Journal of Hydrogen Energy, 2024, 88, 956
DOI: 10.1016/j.ijhydene.2024.09.206

Pyrolyzed cobalt porphyrin-modified carbon nanomaterial as an active catalyst for electrocatalytic water oxidation

Zijun Sun, Jingshi Li, Huafei Zheng, Xiang Liu, Sheng Ye and Pingwu Du

International Journal of Hydrogen Energy, 2015, 40, 6538
DOI: 10.1016/j.ijhydene.2015.03.103

Electronic structure regulation of noble metal-free materials toward alkaline oxygen electrocatalysis

Xia Wang, Minghao Yu and Xinliang Feng

eScience, 2023, 3, 100141
DOI: 10.1016/j.esci.2023.100141

Unveiling the Axial Hydroxyl Ligand on FeN4C Electrocatalysts and Its Impact on the pH‐Dependent Oxygen Reduction Activities and Poisoning Kinetics

Xin Yang, Dongsheng Xia, Yongqiang Kang, Hongda Du, Feiyu Kang, Lin Gan and Jia Li

Advanced Science, 2020, 7
DOI: 10.1002/advs.202000176

High-performance screening of carbon-nitride single-atom catalysts for oxygen electrode reaction in rechargeable metal–air batteries

Yahui Li, Yingjie Feng, Desheng Zheng, Xiuyun Zhao, Yue Zhou, Xiaoyue Fu and Xin Chen

Chemical Engineering Journal, 2023, 476, 146753
DOI: 10.1016/j.cej.2023.146753

Electrochemical hydrogenation of NO and CO: Differences and similarities from a computational standpoint

Federico Calle-Vallejo

Current Opinion in Electrochemistry, 2023, 42, 101409
DOI: 10.1016/j.coelec.2023.101409

Single/dual-metal active-site oxides for rechargeable zinc-air batteries: Fundamental properties, advancements, challenges, and future perspectives

Yunrui Li, Ping Zhu, Fan Lan, Run Li, Ya Huang and Rufan Zhang

Carbon Future, 2025, 2, 9200042
DOI: 10.26599/CF.2025.9200042

Rational Molecular Design of Electrocatalysts Based on Single-Atom Modified Covalent Organic Frameworks for Efficient Oxygen Reduction Reaction

Kazuyuki Iwase, Shuji Nakanishi, Masaru Miyayama and Kazuhide Kamiya

ACS Appl. Energy Mater., 2020, 3, 1644
DOI: 10.1021/acsaem.9b02141

Adsorption Energy in Oxygen Electrocatalysis

Junming Zhang, Hong Bin Yang, Daojin Zhou and Bin Liu

Chem. Rev., 2022, 122, 17028
DOI: 10.1021/acs.chemrev.1c01003

Effect of the pyrolysis atmosphere and nature of iron precursor on the structure and activity of Fe/N based electrocatalysts for the oxygen reduction reaction

Carlota Domínguez, Miguel A. Peña, Sergio Rojas and Francisco J. Pérez-Alonso

International Journal of Hydrogen Energy, 2016, 41, 22560
DOI: 10.1016/j.ijhydene.2016.08.191

Two-Dimensional Metal–Organic Frameworks as Ultrahigh-Performance Electrocatalysts for the Fuel Cell Cathode: A First-Principles Study

Xin Chen, Liang Luo and Fan Ge

Langmuir, 2022, 38, 4996
DOI: 10.1021/acs.langmuir.2c00554

Oxygen Reduction Electrocatalysis Using N-Doped Graphene Quantum-Dots

Wissam A. Saidi

J. Phys. Chem. Lett., 2013, 4, 4160
DOI: 10.1021/jz402090d

A first-principles study of the oxygen reduction reaction activity of Pt with TM-N-C support

Jiashuo Fu, Liting Cui, Sian Chen, Wen Liu, Xinrui Liu, Jin Zhang, Haining Wang, Shanfu Lu and Yan Xiang

Chemical Physics Letters, 2024, 848, 141414
DOI: 10.1016/j.cplett.2024.141414

Key Role of Density Functional Approximation in Predicting M–N–C Catalyst Activities for Oxygen Reduction

Brett Henderson, Sofia Donnecke, Scott N. Genin, Ilya G. Ryabinkin and Irina Paci

J. Phys. Chem. C, 2024, 128, 15899
DOI: 10.1021/acs.jpcc.4c03322

Modulating Electronic Structures of Inorganic Nanomaterials for Efficient Electrocatalytic Water Splitting

Xinchuan Du, Jianwen Huang, Junjun Zhang, Yichao Yan, Chunyang Wu, Yin Hu, Chaoyi Yan, Tianyu Lei, Wei Chen, Cong Fan and Jie Xiong

Angew Chem Int Ed, 2019, 58, 4484
DOI: 10.1002/anie.201810104

Mesopore‐Rich Fe–N–C Catalyst with FeN4–O–NC Single‐Atom Sites Delivers Remarkable Oxygen Reduction Reaction Performance in Alkaline Media

Lishan Peng, Jiao Yang, Yuqi Yang, Fangren Qian, Qing Wang, Dongxiao Sun‐Waterhouse, Lu Shang, Tierui Zhang and Geoffrey I.N. Waterhouse

Advanced Materials, 2022, 34
DOI: 10.1002/adma.202202544

Progress and Challenges Toward the Rational Design of Oxygen Electrocatalysts Based on a Descriptor Approach

Jieyu Liu, Hui Liu, Haijun Chen, Xiwen Du, Bin Zhang, Zhanglian Hong, Shuhui Sun and Weichao Wang

Advanced Science, 2020, 7
DOI: 10.1002/advs.201901614

Two-Dimensional Mesoporous Carbon Doped with Fe–N Active Sites for Efficient Oxygen Reduction

Yifan Ye, Haobo Li, Fan Cai, Chengcheng Yan, Rui Si, Shu Miao, Yanshuo Li, Guoxiong Wang and Xinhe Bao

ACS Catal., 2017, 7, 7638
DOI: 10.1021/acscatal.7b02101

Metallated Isoindigo–Porphyrin Covalent Organic Framework Photocatalyst with a Narrow Band Gap for Efficient CO2 Conversion

Tina Skorjanc, Dinesh Shetty, Mahmoud Elcheikh Mahmoud, Felipe Gándara, Jose Ignacio Martinez, Abdul Khayum Mohammed, Sandra Boutros, Areej Merhi, Elissa O. Shehayeb, Christa A. Sharabati, Patrick Damacet, Jesus Raya, Sandra Gardonio, Mohamad Hmadeh, Bilal R. Kaafarani and Ali Trabolsi

ACS Appl. Mater. Interfaces, 2022, 14, 2015
DOI: 10.1021/acsami.1c20729

Electronic Properties of Single-Atom Metal Catalysts Supported on Nitrogen-Doped Carbon

Maria G. Minotaki and Núria López

J. Phys. Chem. C, 2024, 128, 13816
DOI: 10.1021/acs.jpcc.4c03232

Robust Spray Combustion Enabling Hierarchical Porous Carbon-Supported FeCoNi Alloy Catalyst for Zn–Air Batteries

Hongrui Huang, Qianqian Liang, Guangchao Li, Huajun Guo, Zhixing Wang, Guochun Yan, Xinhai Li, Hui Duan and Jiexi Wang

ACS Appl. Mater. Interfaces, 2025, 17, 7763
DOI: 10.1021/acsami.4c19069

Carbon nanocomposite catalysts for oxygen reduction and evolution reactions: From nitrogen doping to transition-metal addition

Gang Wu, Ana Santandreu, William Kellogg, Shiva Gupta, Ogechi Ogoke, Hanguang Zhang, Hsing-Lin Wang and Liming Dai

Nano Energy, 2016, 29, 83
DOI: 10.1016/j.nanoen.2015.12.032

Strong Lanthanoid Substitution Effect on Electrocatalytic Activity of Double-Perovskite-Type BaLnMn2O5 (Ln = Y, Gd, Nd, and La) for Oxygen Reduction Reaction

Etsushi Tsuji, Teruki Motohashi, Hiroyuki Noda, Yoshitaka Aoki and Hiroki Habazaki

J. Phys. Chem. C, 2018, 122, 7081
DOI: 10.1021/acs.jpcc.7b12678

Screening of catalytic oxygen reduction reaction activity of 2, 9-dihalo-1, 10-phenanthroline metal complexes: The role of transition metals and halogen substitution

Yizhen Zhang, Xin Chen, Hui Zhang and Xingbo Ge

Journal of Colloid and Interface Science, 2022, 609, 130
DOI: 10.1016/j.jcis.2021.11.148

Theory‐guided Design of Atomically Dispersed Dual‐Metal Catalysts for Superior Oxygen Reduction Reaction Activity

Yuqi Yang, Qing Wang, Bingbao Mei, Zengyu Han, Fanfei Sun, Lu Shang, Shuai Yang, Yao Wei, Dongshuang Wu and Zheng Jiang

ChemCatChem, 2023, 15
DOI: 10.1002/cctc.202300534

Platinum–cobalt catalysts for the oxygen reduction reaction in high temperature proton exchange membrane fuel cells – Long term behavior under ex-situ and in-situ conditions

Alexander Schenk, Christoph Grimmer, Markus Perchthaler, Stephan Weinberger, Birgit Pichler, Christoph Heinzl, Christina Scheu, Franz-Andreas Mautner, Brigitte Bitschnau and Viktor Hacker

Journal of Power Sources, 2014, 266, 313
DOI: 10.1016/j.jpowsour.2014.05.023

Constructing Fe‐N4 Sites through Anion Exchange‐mediated Transformation of Fe Coordination Environments in Hierarchical Carbon Support for Efficient Oxygen Reduction

Lingbo Zong, Kaicai Fan, Lixiu Cui, Fenghong Lu, Porun Liu, Bin Li, Shouhua Feng and Lei Wang

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202309784

Proton Adsorption on Single-Atom Catalysts: Insights from Electrostatic Interaction Decomposition

Angelina N. van Dam and Pascal Vermeeren

J. Phys. Chem. C, 2026, 130, 3316
DOI: 10.1021/acs.jpcc.5c08599

Evaluating Electrocatalytic Activity of Metal-Substituted Hafnium Diboride (Hf _{1- x} TM _xB ₂; TM = Ni and Co) Toward Water Splitting

Naeimeh Sadat Peighambardoust, Ebrahim Sadeghi, Busra Mete, Mustafa Baris Yagci and Umut Aydemir

SSRN Journal, 2021
DOI: 10.2139/ssrn.3991604

Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe–N–C Materials

Phillips Hutchison, Peter S. Rice, Robert E. Warburton, Simone Raugei and Sharon Hammes-Schiffer

J. Am. Chem. Soc., 2022, 144, 16524
DOI: 10.1021/jacs.2c05779

High-throughput screening of carbon-supported single metal atom catalysts for oxygen reduction reaction

Yiran Wang, Riming Hu, Yongcheng Li, Fuhe Wang, Jiaxiang Shang and Jianglan Shui

Nano Res., 2022, 15, 1054
DOI: 10.1007/s12274-021-3598-2

Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites

Nathan D. Ricke, Alexander T. Murray, James J. Shepherd, Matthew G. Welborn, Tomohiro Fukushima, Troy Van Voorhis and Yogesh Surendranath

ACS Catal., 2017, 7, 7680
DOI: 10.1021/acscatal.7b03086

Enhancing both selectivity and activity of CO2 conversion by breaking scaling relations with bimetallic active sites anchored in covalent organic frameworks

Lele Gong, Detao Zhang, Yang Shen, Xiaowei Wang, Jing Zhang, Xiao Han, Lipeng Zhang and Zhenhai Xia

Journal of Catalysis, 2020, 390, 126
DOI: 10.1016/j.jcat.2020.07.021

Comparative Study on the Catalytic Activity of the TM–N2 Active Sites (TM = Mn, Fe, Co, Ni) in the Oxygen Reduction Reaction: Density Functional Theory Study

Adhitya G. Saputro, Hideaki Kasai, Koichiro Asazawa, Hirofumi Kishi and Hirohisa Tanaka

J. Phys. Soc. Jpn., 2013, 82, 114704
DOI: 10.7566/JPSJ.82.114704

Applications of Machine Learning in Alloy Catalysts: Rational Selection and Future Development of Descriptors

Ze Yang and Wang Gao

Advanced Science, 2022, 9
DOI: 10.1002/advs.202106043

Heteroatom-doped M N C catalysts for oxygen reduction reactions: Doping strategies and active site regulation

Yu Zhang, Siyuan Zhu, Xian Wang, Zhao Jin, Junjie Ge, Changpeng Liu and Wei Xing

Journal of Electroanalytical Chemistry, 2023, 943, 117506
DOI: 10.1016/j.jelechem.2023.117506

Cobalt-based N-doped bamboo-like graphene tubes with enhanced durability for efficient oxygen reduction reaction in direct borohydride fuel cell

Jinyang Wei, Haodong Chen, Jiahuan He, Ziwei Huang, Haiying Qin, Xuezhang Xiao, Hualiang Ni, Hongzhong Chi and Junjing He

Carbon, 2023, 201, 856
DOI: 10.1016/j.carbon.2022.10.003

Evaluating electrocatalytic activity of metal-substituted hafnium diboride (Hf1-TMB2; TM = Ni and Co) toward water splitting

Naeimeh Sadat Peighambardoust, Ebrahim Sadeghi, Busra Mete, M. Baris Yagci and Umut Aydemir

Journal of Alloys and Compounds, 2022, 905, 164148
DOI: 10.1016/j.jallcom.2022.164148

Effects of Graphitic and Pyridinic Nitrogen Defects on Transition Metal Nucleation and Nanoparticle Formation on N-Doped Carbon Supports: Implications for Catalysis

Vu T. Nguyen, Margaret A. Fitzgerald, Denali Ibbotson, Jayson Foster, Michael J. Dzara, Sarah F. Zaccarine, Shubham Vyas and Svitlana Pylypenko

ACS Appl. Nano Mater., 2022, 5, 14922
DOI: 10.1021/acsanm.2c03186

Sulfur-modulated isolated NiNx sites toward electrocatalytic hydrogen peroxide generation

Xiaogang Li, Wenjie Xu, Luan Q. Le, Shuangming Chen, Li Song, Tej S. Choksi and Xin Wang

Chem Catalysis, 2023, 3, 100724
DOI: 10.1016/j.checat.2023.100724

Correlations between Synthesis and Performance of Fe-Based PGM-Free Catalysts in Acidic and Alkaline Media: Evolution of Surface Chemistry and Morphology

Kateryna Artyushkova, Santiago Rojas-Carbonell, Carlo Santoro, Elizabeth Weiler, Alexey Serov, Roxanne Awais, Rohan Rajeev Gokhale and Plamen Atanassov

ACS Appl. Energy Mater., 2019, 2, 5406
DOI: 10.1021/acsaem.9b00331

Rational Development of Co‐Doped Mesoporous Ceria with High Peroxidase‐Mimicking Activity at Neutral pH for Paper‐Based Colorimetric Detection of Multiple Biomarkers

Phuong Thy Nguyen, Junsang Lee, Ara Cho, Min Su Kim, Daeeun Choi, Jeong Woo Han, Moon Il Kim and Jinwoo Lee

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202112428

Improving the Activity of M−N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

Katrine L. Svane, Mateusz Reda, Tejs Vegge and Heine A. Hansen

ChemSusChem, 2019, 12, 5133
DOI: 10.1002/cssc.201902443

Progress on the Design of Electrocatalysts for Large‐Current Hydrogen Production by Tuning Thermodynamic and Kinetic Factors

Ye Li, Ao Feng, Linxiu Dai, Baojuan Xi, Xuguang An, Shenglin Xiong and Changhua An

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202316296

A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction

Ludovic G. V. Briquet, Misbah Sarwar, Jane Mugo, Glenn Jones and Federico Calle‐Vallejo

ChemCatChem, 2017, 9, 1261
DOI: 10.1002/cctc.201601662

Developing Proton-Conductive Metal Coordination Polymer as Highly Efficient Electrocatalyst toward Oxygen Reduction

Xiang Huang, Li-Yong Gan, Jiong Wang, Sajjad Ali, Chang-Chun He and Hu Xu

J. Phys. Chem. Lett., 2021, 12, 9197
DOI: 10.1021/acs.jpclett.1c02665

Tailoring the Performance of ZnO for Oxygen Evolution by Effective Transition Metal Doping

Qiuhua Liang, Geert Brocks, Vivek Sinha and Anja Bieberle‐Hütter

ChemSusChem, 2021, 14, 3064
DOI: 10.1002/cssc.202100715

Finding Catalyst Design Principles for Oxygen Evolution using High‐Throughput Optimizations and Electrochemical Symmetry

Nerea Azcona‐Aliende, Paramaconi Rodriguez and Federico Calle‐Vallejo

ChemSusChem, 2025, 18
DOI: 10.1002/cssc.202501198

Nitrogen and Fluorine co-doped carbon catalyst with high oxygen reduction performance, prepared by pyrolyzing a mixture of melamine and PTFE

Hongliang Peng, Fangfang Liu, Xiaochang Qiao, Ziang Xiong, Xiuhua Li, Ting Shu and Shijun Liao

Electrochimica Acta, 2015, 182, 963
DOI: 10.1016/j.electacta.2015.10.012

Electrocatalytic performance of commercial vanadium carbide for oxygen reduction reaction

Jiemei Yu, Xueping Gao, Guozhu Chen and Xianxia Yuan

International Journal of Hydrogen Energy, 2016, 41, 4150
DOI: 10.1016/j.ijhydene.2016.01.008

Engineering Carbon Nanotube Chained Polyhedral Fe/Cu-N-C Electrocatalysts for Zn-Air Battery Applications

Manman Bu, Yang Liu, Shuangxiong Liao, Weijie Liu, Zhihao Yang, Ting Yang, Jianbo Jiang, Xiaohui Gao, Yang Yahui and Hongtao Liu

SSRN Journal, 2022
DOI: 10.2139/ssrn.4161663

Bioinspired and Bioderived Aqueous Electrocatalysis

Jesús Barrio, Angus Pedersen, Silvia Favero, Hui Luo, Mengnan Wang, Saurav Ch. Sarma, Jingyu Feng, Linh Tran Thi Ngoc, Simon Kellner, Alain You Li, Ana Belén Jorge Sobrido and Maria-Magdalena Titirici

Chem. Rev., 2023, 123, 2311
DOI: 10.1021/acs.chemrev.2c00429

Climbing the 3D Volcano for the Oxygen Reduction Reaction Using Porphyrin Motifs

Hao Wan, Thomas Mandal Østergaard, Logi Arnarson and Jan Rossmeisl

ACS Sustainable Chem. Eng., 2019, 7, 611
DOI: 10.1021/acssuschemeng.8b04173

The Transition Metal and Non-metal co-Doping Graphene for Oxygen Reduction Reaction Electrocatalysis: a Density Functional Theory Study

Fengxiang Chen and Lei Yang

BSP, 2021, 7, 197
DOI: 10.33619/2414-2948/63/18

Water oxidation: From mechanisms to limitations

Michael Busch

Current Opinion in Electrochemistry, 2018, 9, 278
DOI: 10.1016/j.coelec.2018.06.007

Advancing zinc-based batteries for next-generation energy storage: Key challenges, mitigation strategies, and future perspectives

Yufei Zhang, Huanyu Li, Shidong Qiu, Ji Qian, Feng Wu, Ying Bai, Chuan Wu and Yu Li

eScience, 2026, 100567
DOI: 10.1016/j.esci.2026.100567

Experimental Observation of Redox-Induced Fe–N Switching Behavior as a Determinant Role for Oxygen Reduction Activity

Qingying Jia, Nagappan Ramaswamy, Hasnain Hafiz, Urszula Tylus, Kara Strickland, Gang Wu, Bernardo Barbiellini, Arun Bansil, Edward F. Holby, Piotr Zelenay and Sanjeev Mukerjee

ACS Nano, 2015, 9, 12496
DOI: 10.1021/acsnano.5b05984

Activity and Stability of Oxides During Oxygen Evolution Reaction‐‐‐From Mechanistic Controversies Toward Relevant Electrocatalytic Descriptors

Aleksandar R. Zeradjanin, Justus Masa, Ioannis Spanos and Robert Schlögl

Front. Energy Res., 2021, 8
DOI: 10.3389/fenrg.2020.613092

Highly Defective Ultrafine Carbon Nanoreactors Enriched with Edge‐Type Zn‐N3P1 Moiety Boosting Oxygen Electrocatalysis

Yangyang Tan, Zeyi Zhang, Fei Guo, Suhao Chen, Haoran Jiang, Runzhe Chen, Zichen Wang, Qianwei Chen, Pei Yuan, Shu‐Juan Bao, Maowen Xu and Niancai Cheng

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202503254

Electronic and optical properties of metal decorated nitrogen-doped vacancy defects in graphene

Francesco Buonocore, Nicola Lisi and Olivia Pulci

J. Phys.: Condens. Matter, 2019, 31, 235302
DOI: 10.1088/1361-648X/ab0bf9

Theoretical Screening of Highly Efficient Single-Atom Catalysts Based on Covalent Triazine Frameworks for Oxygen Reduction

Xin Chen, Liang Luo, Yizhen Zhang and Xiuyun Zhao

Langmuir, 2023, 39, 6905
DOI: 10.1021/acs.langmuir.3c00563

Tailoring Metalloporphyrin Frameworks for an Efficient Carbon Dioxide Electroreduction: Selectively Stabilizing Key Intermediates with H-Bonding Pockets

Sippakorn Wannakao, Watthanachai Jumpathong and Kanokwan Kongpatpanich

Inorg. Chem., 2017, 56, 7200
DOI: 10.1021/acs.inorgchem.7b00839

Research Progress of Bifunctional Oxygen Reactive Electrocatalysts for Zinc–Air Batteries

Haiyang Chang, Shanshan Cong, Lei Wang and Cheng Wang

Nanomaterials, 2022, 12, 3834
DOI: 10.3390/nano12213834

Oxygen reduction catalytic characteristics of vanadium carbide and nitrogen doped vanadium carbide

Taizhong Huang, Jiemei Yu, Jitian Han, Zhaoliang Zhang, Yin Xing, Changlan Wen, Xiaoying Wu and Yihe Zhang

Journal of Power Sources, 2015, 300, 483
DOI: 10.1016/j.jpowsour.2015.09.104

Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O2 and Oxidation of H2O

Jakub D. Baran, Henrik Grönbeck and Anders Hellman

J. Am. Chem. Soc., 2014, 136, 1320
DOI: 10.1021/ja4060299

Transition metal–nitrogen–carbon nanostructured catalysts for the oxygen reduction reaction: From mechanistic insights to structural optimization

Mengxia Shen, Changting Wei, Kelong Ai and Lehui Lu

Nano Res., 2017, 10, 1449
DOI: 10.1007/s12274-016-1400-7

Highly stable and porous triple perovskite oxide as a bifunctional electrocatalyst for rechargeable Zn-air batteries

Yousuf Ali, Swarit Dwivedi, Masood Sheikh Alivand, A. Sanjid, Akshat Tanksale and Parama Chakraborty Banerjee

Chemical Engineering Journal, 2025, 516, 163928
DOI: 10.1016/j.cej.2025.163928

Improved Oxygen Reduction Activity in Heteronuclear FeCo-Codoped Graphene: A Theoretical Study

Yanan Meng, Cong Yin, Kai Li, Hao Tang, Ying Wang and Zhijian Wu

ACS Sustainable Chem. Eng., 2019, 7, 17273
DOI: 10.1021/acssuschemeng.9b04058

Understanding PGM-free catalysts by linking density functional theory calculations and structural analysis: Perspectives and challenges

Ivana Matanovic, Kateryna Artyushkova and Plamen Atanassov

Current Opinion in Electrochemistry, 2018, 9, 137
DOI: 10.1016/j.coelec.2018.03.009

Selectivity of CO2 reduction reaction to CO on the graphitic edge active sites of Fe-single-atom and dual-atom catalysts: A combined DFT and microkinetic modeling

Ahmad Nuruddin, Adhitya Gandaryus Saputro, Arifin Luthfi Maulana, Febdian Rusydi, Fiki Taufik Akbar, Hadi Teguh Yudistira and Hermawan Kresno Dipojono

Carbon Resources Conversion, 2024, 7, 100185
DOI: 10.1016/j.crcon.2023.05.004

Rational design of carbon-based electrocatalysts for enhancing redox reactions in rechargeable metal batteries

Song Chen, Qianwu Chen, Siyu Ding, Yadong Tian, Jun Wang, Shaoqi Hou and Jintao Zhang

Nano Res., 2023, 16, 4246
DOI: 10.1007/s12274-022-5247-9

Mainstream and Sidestream Modeling in Oxygen Evolution Electrocatalysis

Federico Calle-Vallejo

Acc. Chem. Res., 2025, 58, 2749
DOI: 10.1021/acs.accounts.5c00439

Well-Defined Co2 Dual-Atom Catalyst Breaks Scaling Relations of Oxygen Reduction Reaction

Qidi Sun, Xian Yue, Linke Yu, Fu-Zhi Li, Yiwei Zheng, Meng-Ting Liu, Jian-Zhao Peng, Xile Hu, Hao Ming Chen, Lei Li and Jun Gu

J. Am. Chem. Soc., 2024, 146, 35295
DOI: 10.1021/jacs.4c12705

A Density Functional Theory Study on Mechanism of Electrochemical Oxygen Reduction on FeN4-Graphene

Jing Zhang, Zhen Wang, Zhenping Zhu and Quan Wang

J. Electrochem. Soc., 2015, 162, F796
DOI: 10.1149/2.0041508jes

Exploring the Limitation of Molecular Water Oxidation Catalysts

Michael Busch, Alberto Fabrizio, Sandra Luber, Jürg Hutter and Clemence Corminboeuf

J. Phys. Chem. C, 2018, 122, 12404
DOI: 10.1021/acs.jpcc.8b03935

Effective Screening Route for Highly Active and Selective Metal−Nitrogen‐Doped Carbon Catalysts in CO2 Electrochemical Reduction

Byoung Joon Park, Ying Wang, Yechan Lee, Kyung‐Jong Noh, Ara Cho, Myeong Gon Jang, Rui Huang, Kug‐Seung Lee and Jeong Woo Han

Small, 2021, 17
DOI: 10.1002/smll.202103705

Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions

Han Wu and Patrick H.-L. Sit

Computational and Theoretical Chemistry, 2021, 1201, 113292
DOI: 10.1016/j.comptc.2021.113292

Two-dimensional iron-porphyrin sheet as a promising catalyst for oxygen reduction reaction: a computational study

Gan Luo, Yu Wang and Yafei Li

Science Bulletin, 2017, 62, 1337
DOI: 10.1016/j.scib.2017.08.015

Engineering the Electrochemical Interface of Oxygen Reduction Electrocatalysts with Ionic Liquids: A Review

Silvia Favero, Ifan E. L. Stephens and Maria Magdalena Titirici

Adv Energy and Sustain Res, 2021, 2
DOI: 10.1002/aesr.202000062

MnN4 Oxygen Reduction Electrocatalyst: Operando Investigation of Active Sites and High Performance in Zinc–Air Battery

Xu Han, Tianyu Zhang, Wenxing Chen, Bo Dong, Ge Meng, Lirong Zheng, Can Yang, Xiaoming Sun, Zhongbin Zhuang, Dingsheng Wang, Aijuan Han and Junfeng Liu

Advanced Energy Materials, 2021, 11
DOI: 10.1002/aenm.202002753

Progress in the Development of Fe‐Based PGM‐Free Electrocatalysts for the Oxygen Reduction Reaction

Ulises Martinez, Siddharth Komini Babu, Edward F. Holby, Hoon T. Chung, Xi Yin and Piotr Zelenay

Advanced Materials, 2019, 31
DOI: 10.1002/adma.201806545

Machine learning-assisted improving of C3N2 configurations: transition-metal doped for enhanced bifunctional oxygen electrocatalysis

Shiyi Song, Yajun Wu, Jiacheng Hu, Yuan Hu and Xiaoqing Zhao

Molecular Catalysis, 2026, 592, 115753
DOI: 10.1016/j.mcat.2026.115753

Does the breaking of adsorption-energy scaling relations guarantee enhanced electrocatalysis?

Nitish Govindarajan, Juan M. García-Lastra, Evert Jan Meijer and Federico Calle-Vallejo

Current Opinion in Electrochemistry, 2018, 8, 110
DOI: 10.1016/j.coelec.2018.03.025

Periodic Trends behind the Stability of Metal Catalysts Supported on Graphene with Graphitic Nitrogen Defects

Vu Nguyen, Brian D. Etz, Svitlana Pylypenko and Shubham Vyas

ACS Omega, 2021, 6, 28215
DOI: 10.1021/acsomega.1c04306

Taming transition metals on N-doped CNTs by a one-pot method for efficient oxygen reduction reaction

Yuying Gao, Li Wang, Guozhu Li, Zhourong Xiao, Qingfa Wang and Xiangwen Zhang

International Journal of Hydrogen Energy, 2018, 43, 7893
DOI: 10.1016/j.ijhydene.2018.03.043

Designing Efficient Dual-Metal Single-Atom Electrocatalyst TMZnN6 (TM = Mn, Fe, Co, Ni, Cu, Zn) for Oxygen Reduction Reaction

Lujie Cao, Yangfan Shao, Hui Pan and Zhouguang Lu

J. Phys. Chem. C, 2020, 124, 11301
DOI: 10.1021/acs.jpcc.0c01045

Recent Progress in Synthesis, Characterization and Evaluation of Non‐Precious Metal Catalysts for the Oxygen Reduction Reaction

J. K. Dombrovskis and A. E. C. Palmqvist

Fuel Cells, 2016, 16, 4
DOI: 10.1002/fuce.201500123

Control of Molecular Catalysts for Oxygen Reduction by Variation of pH and Functional Groups

Ariel Friedman, Nagaprasad Reddy Samala, Hilah C. Honig, Mariusz Tasior, Daniel T. Gryko, Lior Elbaz and Ilya Grinberg

ChemSusChem, 2021, 14, 1886
DOI: 10.1002/cssc.202002756

57Fe Mössbauer Spectroscopy Characterization of Electrocatalysts

Ulrike I. Kramm, Lingmei Ni and Stephan Wagner

Advanced Materials, 2019, 31
DOI: 10.1002/adma.201805623

Recent progress in the durability of Fe-N-C oxygen reduction electrocatalysts for polymer electrolyte fuel cells

John Weiss, Hanguang Zhang and Piotr Zelenay

Journal of Electroanalytical Chemistry, 2020, 875, 114696
DOI: 10.1016/j.jelechem.2020.114696

Coordination Engineering of Single‐Atom Iron Catalysts for Oxygen Evolution Reaction

Weijie Yang, Binghui Zhou, Zhenhe Jia, Chongchong Wu, Li Wei, Zhengyang Gao and Hao Li

ChemCatChem, 2022, 14
DOI: 10.1002/cctc.202201016

Steering palm oil hydrodeoxygenation towards biofuel production: An experimental and theoretical approach to unveil periodic trends

Sara Alkhoori, Seba Alareeqi, Aasif A. Dabbawala, Georgios Siakavelas, Angeliki Latsiou, Dalaver H. Anjum, Messaoud Harfouche, Michalis A. Vasiliades, Steven J. Hinder, Mark A. Baker, Maryam Khaleel, Daniel Bahamon, Lourdes F. Vega, Maria A. Goula, Angelos M. Efstathiou and Kyriaki Polychronopoulou

Materials Today Chemistry, 2024, 40, 102240
DOI: 10.1016/j.mtchem.2024.102240

Divacancy-nitrogen/boron-codoped graphene as a metal-free catalyst for high-efficient CO oxidation

Yanan Tang, Zigang Shen, Yaqiang Ma, Weiguang Chen, Dongwei Ma, Mingyu Zhao and Xianqi Dai

Materials Chemistry and Physics, 2018, 207, 11
DOI: 10.1016/j.matchemphys.2017.12.048

Recent advances in bifunctional dual-sites single-atom catalysts for oxygen electrocatalysis toward rechargeable zinc-air batteries

Xiaoying Xie, Zeyu Zhai, Lishan Peng, Jingbo Zhang, Lu Shang and Tierui Zhang

Science Bulletin, 2023, 68, 2862
DOI: 10.1016/j.scib.2023.10.013

High-Throughput Calculation Investigations on the Electrocatalytic Activity of Codoped Single Metal–Nitrogen Embedded in Graphene for ORR Mechanism

Yi Xiao and Weibin Zhang

Electrocatalysis, 2020, 11, 393
DOI: 10.1007/s12678-020-00598-8

Simultaneously Enhancing Catalytic Performance and Increasing Density of Bifunctional CuN3 Active Sites in Dopant-Free 2D C3N3Cu for Oxygen Reduction/Evolution Reactions

Jinzhi Tang, Zhihao Zeng, Haikuan Liang, Zhihao Wang, Wei Nong, Zhen Yang, Chenze Qi, Zhengping Qiao, Yan Li and Chengxin Wang

ACS Omega, 2022, 7, 19794
DOI: 10.1021/acsomega.2c01562

Density-Functional-Theory Calculation Analysis of Active Sites for Four-Electron Reduction of O2 on Fe/N-Doped Graphene

Wei Liang, Junxiang Chen, Yuwen Liu and Shengli Chen

ACS Catal., 2014, 4, 4170
DOI: 10.1021/cs501170a

Transition‐Metal Single Atoms Anchored on Graphdiyne as High‐Efficiency Electrocatalysts for Water Splitting and Oxygen Reduction

Tianwei He, Sri Kasi Matta, Geoffrey Will and Aijun Du

Small Methods, 2019, 3
DOI: 10.1002/smtd.201800419

What we talk about when we talk about breaking scaling relations

Federico Calle-Vallejo

Applied Physics Reviews, 2024, 11
DOI: 10.1063/5.0192779

A Graphene Composite Material with Single Cobalt Active Sites: A Highly Efficient Counter Electrode for Dye‐Sensitized Solar Cells

Xiaoju Cui, Jianping Xiao, Yihui Wu, Peipei Du, Rui Si, Huaixin Yang, Huanfang Tian, Jianqi Li, Wen‐Hua Zhang, Dehui Deng and Xinhe Bao

Angewandte Chemie, 2016, 128, 6820
DOI: 10.1002/ange.201602097

Multilayered Platinum Nanotube for Oxygen Reduction in a Fuel Cell Cathode: Origin of Activity and Product Selectivity

Akhil S Nair, Arup Mahata and Biswarup Pathak

ACS Appl. Energy Mater., 2018, 1, 3890
DOI: 10.1021/acsaem.8b00641

Engineering FeN4 active sites onto nitrogen-rich carbon with tubular channels for enhanced oxygen reduction reaction performance

Fenghong Lu, Kaicai Fan, Lixiu Cui, Bin Li, Yu Yang, Lingbo Zong and Lei Wang

Applied Catalysis B: Environmental, 2022, 313, 121464
DOI: 10.1016/j.apcatb.2022.121464

Effect of the Axial Halogen Ligand on the Oxygen Reduction Reaction Performance of Transition Metal–Nitrogen–Carbon Catalysts

Xin Chen, Yizhen Zhang, Xiuyun Zhao, Hua Yu and Hui Zhang

J. Phys. Chem. C, 2023, 127, 14107
DOI: 10.1021/acs.jpcc.3c02628

FeCo–N embedded graphene as high performance catalysts for oxygen reduction reaction

Xiaogang Fu, Yanru Liu, Xiaoping Cao, Jutao Jin, Qiao Liu and Junyan Zhang

Applied Catalysis B: Environmental, 2013, 130-131, 143
DOI: 10.1016/j.apcatb.2012.10.028

Rhodium and Nitrogen Codoped Graphene as a Bifunctional Electrocatalyst for the Oxygen Reduction Reaction and CO2 Reduction Reaction: Mechanism Insights

Yanan Meng, Xiaochun Qu, Kai Li, Yuewen Yang, Ying Wang and Zhijian Wu

J. Phys. Chem. C, 2019, 123, 5176
DOI: 10.1021/acs.jpcc.8b10153

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

Iann C. Gerber and Philippe Serp

Chem. Rev., 2020, 120, 1250
DOI: 10.1021/acs.chemrev.9b00209

Theory-oriented screening and discovery of advanced energy transformation materials in electrocatalysis

Hongyu Jing, Peng Zhu, Xiaobo Zheng, Zedong Zhang, Dingsheng Wang and Yadong Li

Advanced Powder Materials, 2022, 1, 100013
DOI: 10.1016/j.apmate.2021.10.004

Recent progress of self-supported air electrodes for flexible Zn-air batteries

Chen Xu, Yanli Niu, Vonika Ka-Man Au, Shuaiqi Gong, Xuan Liu, Jianying Wang, Deli Wu and Zuofeng Chen

Journal of Energy Chemistry, 2024, 89, 110
DOI: 10.1016/j.jechem.2023.10.038

Probing synergistic effect of doped transition metals for enhanced ORR/OER performance: Two-factor modified NiOOH

Jie Deng, Jingjing Li, Qifang Liu, Haiye Zhu, Qigang Chen and Cunchuan Zheng

Surfaces and Interfaces, 2025, 68, 106736
DOI: 10.1016/j.surfin.2025.106736

Research Progress of Carbon-supported Metal Single Atom Catalysts for Oxygen Reduction Reaction

Ce HAO, Ziruo LIU, Wei LIU and Yantao SHI

Journal of Inorganic Materials, 2021, 36, 820
DOI: 10.15541/jim20200582

Identification of Catalytic Active Sites for Durable Proton Exchange Membrane Fuel Cell: Catalytic Degradation and Poisoning Perspectives

Syed Shoaib Ahmad Shah, Tayyaba Najam, Muhammad Sohail Bashir, Muhammad Sufyan Javed, Aziz‐ur Rahman, Rafael Luque and Shu‐Juan Bao

Small, 2022, 18
DOI: 10.1002/smll.202106279

Atomically Dispersed Metal Catalysts for Oxygen Reduction

Mengjie Chen, Yanghua He, Jacob S. Spendelow and Gang Wu

ACS Energy Lett., 2019, 4, 1619
DOI: 10.1021/acsenergylett.9b00804

Catalytic Activity for Oxygen Reduction Reaction on CoN2-Graphene: A Density Functional Theory Study

Jing Zhang, Lijuan Liu, Wen Liu and Mingang Zhang

J. Electrochem. Soc., 2016, 163, F160
DOI: 10.1149/2.02916503jes

Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts

Anjli M. Patel, Stefan Ringe, Samira Siahrostami, Michal Bajdich, Jens K. Nørskov and Ambarish R. Kulkarni

J. Phys. Chem. C, 2018, 122, 29307
DOI: 10.1021/acs.jpcc.8b09430

High-performance and selective M-N-C electrocatalysts for multi-energy conversion reactions: Theoretical design and performance evaluation

Yahui Li, Xiaotao Liang and Liang Luo

Inorganic Chemistry Communications, 2026, 188, 116641
DOI: 10.1016/j.inoche.2026.116641

Enhancing Electrode Efficiency in Proton Exchange Membrane Fuel Cells with PGM-Free Catalysts: A Mini Review

Ioanna Martinaiou and Maria K. Daletou

Energies, 2024, 17, 3443
DOI: 10.3390/en17143443

Charge-controlled switchable CO adsorption on FeN 4 cluster embedded in graphene

Akbar Omidvar

Surface Science, 2018, 668, 117
DOI: 10.1016/j.susc.2017.10.032

Trends in Oxygen Electrocatalysis of 3 d‐Layered (Oxy)(Hydro)Oxides

Zhenghang Zhao, Philomena Schlexer Lamoureux, Ambarish Kulkarni and Michal Bajdich

ChemCatChem, 2019, 11, 3423
DOI: 10.1002/cctc.201900846

Electrochemical Conversion of CO2 to Syngas with Controllable CO/H2 Ratios over Co and Ni Single‐Atom Catalysts

Qun He, Daobin Liu, Ji Hoon Lee, Yumeng Liu, Zhenhua Xie, Sooyeon Hwang, Shyam Kattel, Li Song and Jingguang G. Chen

Angew Chem Int Ed, 2020, 59, 3033
DOI: 10.1002/anie.201912719

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation

Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel B. Getman and Heather J. Kulik

ACS Catal., 2019, 9, 8243
DOI: 10.1021/acscatal.9b02165

Metal‐Nitrogen‐Doped Carbon Materials as Highly Efficient Catalysts: Progress and Rational Design

Zhangsheng Shi, Wenqing Yang, Yuantong Gu, Ting Liao and Ziqi Sun

Advanced Science, 2020, 7
DOI: 10.1002/advs.202001069

Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins

F. Calle-Vallejo, J.I. Martínez, J.M. García-Lastra, E. Abad and M.T.M. Koper

Surface Science, 2013, 607, 47
DOI: 10.1016/j.susc.2012.08.005

DFT analysis elementary reaction steps of catalytic activity for ORR on metal-, nitrogen- co-doped graphite embedded structure

Yi Xiao and Weibin Zhang

SN Appl. Sci., 2020, 2
DOI: 10.1007/s42452-020-2009-8

Electronic properties and ORR/OER catalytic activity of MOF-74 metal-organic frameworks: A theoretical study

Victor Hoyos-Sinchi and Walter Orellana

Electrochimica Acta, 2025, 541, 147371
DOI: 10.1016/j.electacta.2025.147371

Screening of single-atom catalysts sandwiched by boron nitride sheet and graphene for oxygen reduction and oxygen evolution

Xin Chen, Shangyu Lin and Hui Zhang

Renewable Energy, 2022, 189, 502
DOI: 10.1016/j.renene.2022.03.003

Advanced Electrocatalysts with Single-Metal-Atom Active Sites

Yuxuan Wang, Hongyang Su, Yanghua He, Ligui Li, Shangqian Zhu, Hao Shen, Pengfei Xie, Xianbiao Fu, Guangye Zhou, Chen Feng, Dengke Zhao, Fei Xiao, Xiaojing Zhu, Yachao Zeng, Minhua Shao, Shaowei Chen, Gang Wu, Jie Zeng and Chao Wang

Chem. Rev., 2020, 120, 12217
DOI: 10.1021/acs.chemrev.0c00594

Indium-based bimetallic clusters anchored onto silicon-doped graphene as efficient multifunctional electrocatalysts for ORR, OER, and HER

Xin Chen, Haiye Zhu, Junqing Zhu and Hui Zhang

Chemical Engineering Journal, 2023, 451, 138998
DOI: 10.1016/j.cej.2022.138998

Experimental and Theoretical Trends of PGM-Free Electrocatalysts for the Oxygen Reduction Reaction with Different Transition Metals

Ulises Martinez, Edward F. Holby, Siddharth Komini Babu, Kateryna Artyushkova, Ling Lin, Samrat Choudhury, Geraldine M. Purdy and Piotr Zelenay

J. Electrochem. Soc., 2019, 166, F3136
DOI: 10.1149/2.0201907jes

Computational Methods in Heterogeneous Catalysis

Benjamin W. J. Chen, Lang Xu and Manos Mavrikakis

Chem. Rev., 2021, 121, 1007
DOI: 10.1021/acs.chemrev.0c01060

Anodic Transformation of a Core‐Shell Prussian Blue Analogue to a Bifunctional Electrocatalyst for Water Splitting

Hao Zhang, Peng Li, Shengli Chen, Fang Xie and D. Jason Riley

Adv Funct Materials, 2021, 31
DOI: 10.1002/adfm.202106835

A tailored double perovskite nanofiber catalyst enables ultrafast oxygen evolution

Bote Zhao, Lei Zhang, Dongxing Zhen, Seonyoung Yoo, Yong Ding, Dongchang Chen, Yu Chen, Qiaobao Zhang, Brian Doyle, Xunhui Xiong and Meilin Liu

Nat Commun, 2017, 8
DOI: 10.1038/ncomms14586

Theoretical exploration electrocatalytic active of spinel M2CoO4 (M = Co, Fe and Ni) as efficient catalyst for water splitting

Li Liu and Yi Xiao

Computational Materials Science, 2021, 187, 110082
DOI: 10.1016/j.commatsci.2020.110082

Mechanisms of fullerene and single-walled carbon nanotube composite as the metal-free multifunctional electrocatalyst for the oxygen reduction, oxygen evolution, and hydrogen evolution

Xin Chen, Hui Zhang and Xiang Li

Molecular Catalysis, 2021, 502, 111383
DOI: 10.1016/j.mcat.2020.111383

Iron-containing derivatives of graphene

O. S. Kremen, V. V. Lobanov and M. T. Kartel

Poverhn., 2025, 17(32), 3
DOI: 10.15407/Surface.2025.17.003

Boosting oxygen-reduction catalysis over mononuclear CuN2+2 moiety for rechargeable Zn-air battery

Jinwen Hu, Xiangbin Cai, Jiao Wu, Cuncun Xin, Jingya Guo, Ziruo Liu, Jiazhen Wei, Xusheng Cheng, Ce Hao, Haopeng Dong, Guifeng Zhang, Ning Wang, Yongpeng Lei, Wei Liu and Yantao Shi

Chemical Engineering Journal, 2022, 430, 133105
DOI: 10.1016/j.cej.2021.133105

Recent Progress in Non‐Precious Catalysts for Metal‐Air Batteries

Ruiguo Cao, Jang‐Soo Lee, Meilin Liu and Jaephil Cho

Advanced Energy Materials, 2012, 2, 816
DOI: 10.1002/aenm.201200013

Rational design of Fe-M-N-C based dual-atom catalysts for oxygen reduction electrocatalysis

Zhechen Fan, Hao Wan, Hao Yu and Junjie Ge

Chinese Journal of Catalysis, 2023, 54, 56
DOI: 10.1016/S1872-2067(23)64538-3

Two-dimensional phthalocyanine-based covalent organic frameworks as high-performance electrocatalysts for oxygen reduction and oxygen evolution

Yahui Li, Jingsong Tan, Xiuyun Zhao, Lei Zhao and Xin Chen

Materials Today Communications, 2023, 37, 107157
DOI: 10.1016/j.mtcomm.2023.107157

Activating Transition Metal Dichalcogenides by Substitutional Nitrogen‐Doping for Potential ORR Electrocatalysts

Yashpal Singh, Seoin Back and Yousung Jung

ChemElectroChem, 2018, 5, 4029
DOI: 10.1002/celc.201801003

Evaluating Theoretical Approaches to Nitrogen-Doped Carbon Supports

Vu Nguyen and Shubham Vyas

Catalysts, 2025, 15, 473
DOI: 10.3390/catal15050473

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

Joseph A. Gauthier, Colin F. Dickens, Leanne D. Chen, Andrew D. Doyle and Jens K. Nørskov

J. Phys. Chem. C, 2017, 121, 11455
DOI: 10.1021/acs.jpcc.7b02383

Electrocatalytic Oxygen Reduction to Produce Hydrogen Peroxide: Rational Design from Single-Atom Catalysts to Devices

Yueyu Tong, Liqun Wang, Feng Hou, Shi Xue Dou and Ji Liang

Electrochem. Energy Rev., 2022, 5
DOI: 10.1007/s41918-022-00163-5

Solid‐State Conversion Synthesis of Advanced Electrocatalysts for Water Splitting

Xiaomin Ma, Yanmei Shi, Kang Wang, Yifu Yu and Bin Zhang

Chemistry A European J, 2020, 26, 3961
DOI: 10.1002/chem.201904021

Density functional theory study of the copper phthalocyanine based metal−organic frameworks as the highly active electrocatalysts for the oxygen reduction

Xin Chen, Jingsong Tan, Manxi Leng, Xingbo Ge and Hui Zhang

International Journal of Hydrogen Energy, 2022, 47, 17611
DOI: 10.1016/j.ijhydene.2022.03.233

Fe and Co adatoms on bilayer borophene as single-atom catalysts for the oxygen-reduction reaction: A theoretical study

Walter Orellana and Roberto H. Miwa

Phys. Rev. Applied, 2024, 21
DOI: 10.1103/PhysRevApplied.21.034008

Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

Wang Gao, Yun Chen, Bo Li, Shan-Ping Liu, Xin Liu and Qing Jiang

Nat Commun, 2020, 11
DOI: 10.1038/s41467-020-14969-8

Progress of Electrochemical Hydrogen Peroxide Synthesis over Single Atom Catalysts

Jiajian Gao and Bin Liu

ACS Materials Lett., 2020, 2, 1008
DOI: 10.1021/acsmaterialslett.0c00189

Constructing Precise Coordination of Nickel Active Sites on Hierarchical Porous Carbon Framework for Superior Oxygen Reduction

Shuai Zhang, Hui Xue, Wan‐lu Li, Jing Sun, Niankun Guo, Tianshan Song, Hongliang Dong, Jiangwei Zhang, Xin Ge, Wei Zhang and Qin Wang

Small, 2021, 17
DOI: 10.1002/smll.202102125

The Effect of Metal Catalyst on the Electrocatalytic Activity of Nitrogen-Doped Carbon Nanotubes

Yifan Tang, Seth C. Burkert, Yong Zhao, Wissam A. Saidi and Alexander Star

J. Phys. Chem. C, 2013, 117, 25213
DOI: 10.1021/jp403033x

Density Functional Theory for Electrocatalysis

Xiaobin Liao, Ruihu Lu, Lixue Xia, Qian Liu, Huan Wang, Kristin Zhao, Zhaoyang Wang and Yan Zhao

Energy & Environ Materials, 2022, 5, 157
DOI: 10.1002/eem2.12204

H, OH and COOH functionalized magnesium phthalocyanine as a catalyst for oxygen reduction reaction (ORR) – A DFT study

Thangaraj Thiruppathiraja, Agnes Lincy Arokiyanathan, Basheer Aazaad, Ramesh Silviya and Senthilkumar Lakshmipathi

International Journal of Hydrogen Energy, 2020, 45, 8540
DOI: 10.1016/j.ijhydene.2020.01.079

Electrochemical and Computational Study of Oxygen Reduction Reaction on Nonprecious Transition Metal/Nitrogen Doped Carbon Nanofibers in Acid Medium

Kexi Liu, Shyam Kattel, Victor Mao and Guofeng Wang

J. Phys. Chem. C, 2016, 120, 1586
DOI: 10.1021/acs.jpcc.5b10334

Engineering Energy Level of Metal Center: Ru Single-Atom Site for Efficient and Durable Oxygen Reduction Catalysis

Meiling Xiao, Liqin Gao, Ying Wang, Xian Wang, Jianbing Zhu, Zhao Jin, Changpeng Liu, Hengquan Chen, Gaoran Li, Junjie Ge, Qinggang He, Zhijian Wu, Zhongwei Chen and Wei Xing

J. Am. Chem. Soc., 2019, 141, 19800
DOI: 10.1021/jacs.9b09234

The active site exploration of Co-based non-precious metal electrocatalysts for oxygen reduction reaction

Rong Zhang, Yuehua Li, Lu Liu, Mengxiu Jiang and Wenyang Wang

Ionics, 2017, 23, 1849
DOI: 10.1007/s11581-017-2012-2

Ultra‐low single‐atom Pt on g‐C3N4 for electrochemical hydrogen peroxide production

Hongcen Yang, Niandi Lu, Juntao Zhang, Rui Wang, Shuhao Tian, Mengjun Wang, Zhixia Wang, Kun Tao, Fei Ma and Shanglong Peng

Carbon Energy, 2023, 5
DOI: 10.1002/cey2.337

Cobalt‐Based Electrocatalysts as Air Cathodes in Rechargeable Zn–Air Batteries: Advances and Challenges

Fan Yang, Xingyuan Gao, Jinhao Xie, Xiaoqing Liu, Jiuxing Jiang and Xihong Lu

Small Structures, 2021, 2
DOI: 10.1002/sstr.202100144

Molecular Recognition Regulates Coordination Structure of Single‐Atom Sites

Chang‐Xin Zhao, Xinyan Liu, Jia‐Ning Liu, Juan Wang, Xin Wan, Changda Wang, Xi‐Yao Li, Jianglan Shui, Li Song, Hong‐Jie Peng, Bo‐Quan Li and Qiang Zhang

Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202313028

Recent Advances in the Development of Nanocatalysts for Direct Methanol Fuel Cells

Maria H. de Sá, Catarina S. Moreira, Alexandra M. F. R. Pinto and Vânia B. Oliveira

Energies, 2022, 15, 6335
DOI: 10.3390/en15176335

Enabling Direct H2O2 Production in Acidic Media through Rational Design of Transition Metal Single Atom Catalyst

Jiajian Gao, Hong bin Yang, Xiang Huang, Sung-Fu Hung, Weizheng Cai, Chunmiao Jia, Shu Miao, Hao Ming Chen, Xiaofeng Yang, Yanqiang Huang, Tao Zhang and Bin Liu

Chem, 2020, 6, 658
DOI: 10.1016/j.chempr.2019.12.008

Spectroscopic Observation of a Hydrogenated CO Dimer Intermediate During CO Reduction on Cu(100) Electrodes

Elena Pérez‐Gallent, Marta C. Figueiredo, Federico Calle‐Vallejo and Marc T. M. Koper

Angew Chem Int Ed, 2017, 56, 3621
DOI: 10.1002/anie.201700580

Unconventional Oxygen Reduction Reaction Mechanism and Scaling Relation on Single-Atom Catalysts

Lixiang Zhong and Shuzhou Li

ACS Catal., 2020, 10, 4313
DOI: 10.1021/acscatal.0c00815

Insights into the Oxygen Evolution Reaction on Graphene-Based Single-Atom Catalysts from First-Principles-Informed Microkinetic Modeling

Michael Rebarchik, Saurabh Bhandari, Thomas Kropp and Manos Mavrikakis

ACS Catal., 2023, 13, 5225
DOI: 10.1021/acscatal.3c00474

How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-Atom Catalysts: Microkinetic Models from First-Principles Calculations

Michael Rebarchik, Saurabh Bhandari, Thomas Kropp and Manos Mavrikakis

ACS Catal., 2020, 10, 9129
DOI: 10.1021/acscatal.0c01642

Dual-site oxygen reduction reaction mechanism on CoN4 and CoN2 embedded graphene: Theoretical insights

Xiaoxu Sun, Kai Li, Cong Yin, Ying Wang, Menggai Jiao, Feng He, Xiaowan Bai, Hao Tang and Zhijian Wu

Carbon, 2016, 108, 541
DOI: 10.1016/j.carbon.2016.07.051

Deconvolution of Utilization, Site Density, and Turnover Frequency of Fe–Nitrogen–Carbon Oxygen Reduction Reaction Catalysts Prepared with Secondary N-Precursors

Nathaniel D. Leonard, Stephan Wagner, Fang Luo, Julian Steinberg, Wen Ju, Natascha Weidler, Huan Wang, Ulrike I. Kramm and Peter Strasser

ACS Catal., 2018, 8, 1640
DOI: 10.1021/acscatal.7b02897

Research progress of precise structural regulation of single atom catalyst for accelerating electrocatalytic oxygen reduction reaction

Minmin Wang, Hui Zhang, Yunqi Liu and Yuan Pan

Journal of Energy Chemistry, 2022, 72, 56
DOI: 10.1016/j.jechem.2022.05.007

Self-Adjusting Activity Induced by Intrinsic Reaction Intermediate in Fe–N–C Single-Atom Catalysts

Yu Wang, Yu-Jia Tang and Kun Zhou

J. Am. Chem. Soc., 2019, 141, 14115
DOI: 10.1021/jacs.9b07712

N,P Co‐Coordinated Manganese Atoms in Mesoporous Carbon for Electrochemical Oxygen Reduction

Xiaofeng Zhu, Rose Amal and Xunyu Lu

Small, 2019, 15
DOI: 10.1002/smll.201804524

Recent progress in electronic modulation of electrocatalysts for high-efficient polysulfide conversion of Li-S batteries

Pan Zeng, Cheng Yuan, Genlin Liu, Jiechang Gao, Yanguang Li and Liang Zhang

Chinese Journal of Catalysis, 2022, 43, 2946
DOI: 10.1016/S1872-2067(21)63984-0

Exploring 1,10-Phenanthroline, 2-Picolinic Acid Metal Complexes As the Superior Single Atom Electrocatalysts toward ORR/OER/HER

Xianjun Chen, Linxin Li and Shunfa Zhang

Russ. J. Phys. Chem., 2023, 97, 2258
DOI: 10.1134/S0036024423100266

Descriptor-Based Screening of Nanocatalysts for CO2 Conversion: A Computational Data-Driven Study

Osama Aziz and Muhibur Rahman

PIER C, 2026, 167, 218
DOI: 10.2528/PIERC26012002

Predicting a new class of metal-organic frameworks as efficient catalyst for bi-functional oxygen evolution/reduction reactions

Xin Mao, Chongyi Ling, Cheng Tang, Cheng Yan, Zhonghua Zhu and Aijun Du

Journal of Catalysis, 2018, 367, 206
DOI: 10.1016/j.jcat.2018.09.012

Calibration of computational Mössbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction

Charlotte Gallenkamp, Ulrike I. Kramm, Jonny Proppe and Vera Krewald

Int J of Quantum Chemistry, 2021, 121
DOI: 10.1002/qua.26394

What matters in engineering next-generation rechargeable Zn-air batteries?

Qian Lu, Xiaohong Zou, Yunfei Bu, Liang An, Ying Wang and Zongping Shao

Next Energy, 2023, 1, 100025
DOI: 10.1016/j.nxener.2023.100025

The Role of Transition Metal and Nitrogen in Metal–N–C Composites for Hydrogen Evolution Reaction at Universal pHs

Lulu Zhang, Wen Liu, Yubing Dou, Zheng Du and Minhua Shao

J. Phys. Chem. C, 2016, 120, 29047
DOI: 10.1021/acs.jpcc.6b11782

First principle studies of oxygen reduction reaction on N doped graphene: Impact of N concentration, position and co-adsorbate effect

Isabela-Costinela Man, Ionut Trancă and Stefan-Gabriel Soriga

Applied Surface Science, 2020, 510, 145470
DOI: 10.1016/j.apsusc.2020.145470

Electronic structure regulation of the Fe-based single-atom catalysts for oxygen electrocatalysis

Xiaochen Wang, Zhiwen Kang, Dan Wang, Yafei Zhao, Xu Xiang, Huishan Shang and Bing Zhang

Nano Energy, 2024, 121, 109268
DOI: 10.1016/j.nanoen.2024.109268

Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

Ritums Cepitis, Nadezda Kongi, Jan Rossmeisl and Vladislav Ivaništšev

ACS Energy Lett., 2023, 8, 1330
DOI: 10.1021/acsenergylett.3c00068

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

Vladimir Tripkovic, Marco Vanin, Mohammedreza Karamad, Mårten E. Björketun, Karsten W. Jacobsen, Kristian S. Thygesen and Jan Rossmeisl

J. Phys. Chem. C, 2013, 117, 9187
DOI: 10.1021/jp306172k

Machine Learning Approaches for Tackling Atomic-Scale Surface-Driven Complexities in Heterogeneous Catalysis

Snehitha Srirangam, Swastik Paul and Siddharth Deshpande

J Indian Inst Sci, 2025
DOI: 10.1007/s41745-025-00489-1

First principles investigation on the applicability of ruthenium as a potential ORR catalyst

Surajit Nandi, Akhil S Nair and Biswarup Pathak

J Chem Sci, 2020, 132
DOI: 10.1007/s12039-019-1691-9

Screening of single transition metal substitution in two-dimensional Mo2CT MXene electrocatalyst with ultrahigh activity for oxygen reduction reaction

Xin Chen, Yizhen Zhang, Shangyu Lin, Hui Zhang and Xiuyun Zhao

Surfaces and Interfaces, 2023, 36, 102585
DOI: 10.1016/j.surfin.2022.102585

Elucidation of single atom catalysts for energy and sustainable chemical production: Synthesis, characterization and frontier science

Adrian Chun Minh Loy, Sin Yong Teng, Bing Shen How, Xixia Zhang, Kin Wai Cheah, Valeria Butera, Wei Dong Leong, Bridgid Lai Fui Chin, Chung Loong Yiin, Martin J. Taylor and Georgios Kyriakou

Progress in Energy and Combustion Science, 2023, 96, 101074
DOI: 10.1016/j.pecs.2023.101074

In-site grown carbon nanotubes connecting Fe/Cu-N-C polyhedrons as robust electrocatalysts for Zn-air batteries

Manman Bu, Yang Liu, Shuangxiong Liao, Weijie Liu, Zhihao Yang, Jianbo Jiang, Xiaohui Gao, Yahui Yang and Hongtao Liu

Carbon, 2023, 214, 118365
DOI: 10.1016/j.carbon.2023.118365

Reshaping the coordination and electronic structure of single atom sites on the right branch of ORR volcano plot

Liyuan Gong, Ying Wang, Jie Liu, Xian Wang, Yang Li, Shuai Hou, Zhijian Wu, Zhao Jin, Changpeng Liu, Wei Xing and Junjie Ge

Chinese Journal of Catalysis, 2023, 50, 352
DOI: 10.1016/S1872-2067(23)64460-2

Theoretical Study of the Electrocatalytic Reduction of Oxygen by Metallocorroles

Monica Kosa, Naomi Levy, Lior Elbaz and Dan Thomas Major

J. Phys. Chem. C, 2018, 122, 17686
DOI: 10.1021/acs.jpcc.8b05831

RuN4 Doped Graphene Oxide, a Highly Efficient Bifunctional Catalyst for Oxygen Reduction and CO2 Reduction from Computational Study

Shize Liu, Lin Cheng, Kai Li, Cong Yin, Hao Tang, Ying Wang and Zhijian Wu

ACS Sustainable Chem. Eng., 2019, 7, 8136
DOI: 10.1021/acssuschemeng.8b05729

Computational electrochemistry of doped graphene as electrocatalytic material in fuel cells

Gianluca Fazio, Lara Ferrighi, Daniele Perilli and Cristiana Di Valentin

Int J of Quantum Chemistry, 2016, 116, 1623
DOI: 10.1002/qua.25203

Electrochemical Conversion of CO2 to Syngas with Controllable CO/H2 Ratios over Co and Ni Single‐Atom Catalysts

Qun He, Daobin Liu, Ji Hoon Lee, Yumeng Liu, Zhenhua Xie, Sooyeon Hwang, Shyam Kattel, Li Song and Jingguang G. Chen

Angewandte Chemie, 2020, 132, 3057
DOI: 10.1002/ange.201912719

Defect engineering of electrocatalysts for metal-based battery

Xiaoni Liu, Xiaobin Liu, Caixia Li, Bo Yang and Lei Wang

Chinese Journal of Catalysis, 2023, 45, 27
DOI: 10.1016/S1872-2067(22)64168-8

A novel 2D Co3(HADQ)2 metal-organic framework as a highly active and stable electrocatalyst for acidic oxygen reduction

Rashid Iqbal, Sajjad Ali, Ghulam Yasin, Shumaila Ibraheem, Mohammad Tabish, Mathar Hamza, Henan Chen, Hu Xu, Jie Zeng and Wei Zhao

Chemical Engineering Journal, 2022, 430, 132642
DOI: 10.1016/j.cej.2021.132642

Single-Atom catalysts for oxygen reduction reaction and methanol oxidation reaction

Jasvinder Kaur, Vivek Sharma, Dipak Kumar Das, Bidhan Pandit, Mohd Shahzad Samdani, Mohd Shkir, M. Aslam Manthrammel, Senthilkumar Nangan, V. Jagadeesha Angadi and Mohd Ubaidullah

Fuel, 2024, 358, 130241
DOI: 10.1016/j.fuel.2023.130241

Breaking the scaling relations for oxygen reduction reaction on nitrogen-doped graphene by tensile strain

Yue Xie, Zhi-Wen Wang, Tian-Yuan Zhu, Da-Jun Shu, Zhu-Feng Hou and Kiyoyuki Terakura

Carbon, 2018, 139, 129
DOI: 10.1016/j.carbon.2018.06.026

Interfacial bond endowing FeS2/Bi2S3 composites superb OER performance

Miao Lv, Hui Wang, Shengming Jin, Xiaolan Song and Xinghua Chang

Materials Chemistry and Physics, 2023, 298, 127398
DOI: 10.1016/j.matchemphys.2023.127398

Simultaneous regulation of thermodynamic and kinetic behavior on FeN3P1 single-atom configuration by Fe2P for efficient bifunctional ORR/OER

Enze Zhu, Chaoyang Shi, Jie Yu, Haodong Jin, Linxiang Zhou, Xikun Yang and Mingli Xu

Applied Catalysis B: Environment and Energy, 2024, 347, 123796
DOI: 10.1016/j.apcatb.2024.123796

Scaling Relations on High-Entropy Alloy Catalyst Surfaces

Ana-Iulia Hutu, Emmanouil Pervolarakis, Ioannis N. Remediakis, Henrik H. Kristoffersen and Jan Rossmeisl

J. Phys. Chem. C, 2024, 128, 10251
DOI: 10.1021/acs.jpcc.4c01292

Engineering the multiscale structure of bifunctional oxygen electrocatalyst for highly efficient and ultrastable zinc-air battery

Chang Chen, Dan Cheng, Shoujie Liu, Zhe Wang, Mingzhen Hu and Kebin Zhou

Energy Storage Materials, 2020, 24, 402
DOI: 10.1016/j.ensm.2019.07.028

Ir Cluster-Decorated Carbon Composite as Bifunctional Electrocatalysts for Acidic Stable Overall Water Splitting

Wenjuan Cao, Yuan Xu, Zeming Wang, Jiayang Luo, Muhammad Arif Khan, Lei Zhang, Daixin Ye, Hongbin Zhao and Jiujun Zhang

J. Electrochem. Soc., 2020, 167, 104511
DOI: 10.1149/1945-7111/ab9b0c

Multifunctional Electrocatalysis on Single-Site Metal Catalysts: A Computational Perspective

Ritums Cepitis, Nadezda Kongi, Vitali Grozovski, Vladislav Ivaništšev and Enn Lust

Catalysts, 2021, 11, 1165
DOI: 10.3390/catal11101165

Synthesis of dual-metal single atom in porous carbon with efficient oxygen reduction reaction in both acidic and alkaline electrolytes

Jiayi Zhao, Lingbo Zong, Lixiu Cui, Fenghong Lu, Zhenyu Xiao and Lei Wang

Journal of Colloid and Interface Science, 2023, 633, 828
DOI: 10.1016/j.jcis.2022.11.147

Identification of catalytic sites in cobalt-nitrogen-carbon materials for the oxygen reduction reaction

Andrea Zitolo, Nastaran Ranjbar-Sahraie, Tzonka Mineva, Jingkun Li, Qingying Jia, Serban Stamatin, George F. Harrington, Stephen Mathew Lyth, Petr Krtil, Sanjeev Mukerjee, Emiliano Fonda and Frédéric Jaouen

Nat Commun, 2017, 8
DOI: 10.1038/s41467-017-01100-7

Asymmetric Volcano Trend in Oxygen Reduction Activity of Pt and Non-Pt Catalysts: In Situ Identification of the Site-Blocking Effect

Jingkun Li, Amell Alsudairi, Zi-Feng Ma, Sanjeev Mukerjee and Qingying Jia

J. Am. Chem. Soc., 2017, 139, 1384
DOI: 10.1021/jacs.6b11072

Design and Synthesis of Cobalt‐Based Electrocatalysts for Oxygen Reduction Reaction

Haihong Zhong, Xiaoman Gong, Shuwei Zhang, Pinggui Tang, Dianqing Li and Yongjun Feng

The Chemical Record, 2018, 18, 840
DOI: 10.1002/tcr.201700081

Catalytic reactivity descriptors of metal‐nitrogen‐doped carbon catalysts for electrocatalysis

Hong Liu, Jiejie Li, Jordi Arbiol, Bo Yang and Pengyi Tang

EcoEnergy, 2023, 1, 154
DOI: 10.1002/ece2.12

Design of a highly efficient HgAg-based Heusler alloy electrocatalyst with fully-occupied d shell for the direct electrochemical H2O2 synthesis

Hui Gao, Ruikuan Xie, Guo-Liang Chai and Zhufeng Hou

Applied Surface Science, 2025, 705, 163409
DOI: 10.1016/j.apsusc.2025.163409

Functional MoS2 by the Co/Ni doping as the catalyst for oxygen reduction reaction

B.B. Xiao, P. Zhang, L.P. Han and Z. Wen

Applied Surface Science, 2015, 354, 221
DOI: 10.1016/j.apsusc.2014.12.134

Manipulating the coordination dice: Alkali metals directed synthesis of Co-N-C catalysts with CoN 4 sites

Mengxue Huang, Xuya Zhu, Wenwen Shi, Qianqian Qin, Jie Yang, Shanshan Liu, Lifang Chen, Ruimin Ding, Lin Gan and Xi Yin

Sci. Adv., 2025, 11
DOI: 10.1126/sciadv.ads6658

Density functional theory study of the sulfur/oxygen doped CoN4-graphene electrocatalyst for oxygen reduction reaction

Xin Chen, Shangyu Lin, Shenglan Qing, Yizhen Zhang and Xiang Li

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2021, 615, 126219
DOI: 10.1016/j.colsurfa.2021.126219

Highly active, selective, and stable Pd single-atom catalyst anchored on N-doped hollow carbon sphere for electrochemical H2O2 synthesis under acidic conditions

Jiangbo Xi, Sungeun Yang, Luca Silvioli, Sufeng Cao, Pei Liu, Qiongyang Chen, Yanyan Zhao, Hongyu Sun, Johannes Novak Hansen, Jens-Peter B. Haraldsted, Jakob Kibsgaard, Jan Rossmeisl, Sara Bals, Shuai Wang and Ib Chorkendorff

Journal of Catalysis, 2021, 393, 313
DOI: 10.1016/j.jcat.2020.11.020

Atomically dispersed antimony on carbon nitride for the artificial photosynthesis of hydrogen peroxide

Zhenyuan Teng, Qitao Zhang, Hongbin Yang, Kosaku Kato, Wenjuan Yang, Ying-Rui Lu, Sixiao Liu, Chengyin Wang, Akira Yamakata, Chenliang Su, Bin Liu and Teruhisa Ohno

Nat Catal, 2021, 4, 374
DOI: 10.1038/s41929-021-00605-1

Coordination engineering of iridium nanocluster bifunctional electrocatalyst for highly efficient and pH-universal overall water splitting

Qilun Wang, Cong-Qiao Xu, Wei Liu, Sung-Fu Hung, Hong Bin Yang, Jiajian Gao, Weizheng Cai, Hao Ming Chen, Jun Li and Bin Liu

Nat Commun, 2020, 11
DOI: 10.1038/s41467-020-18064-w

Cu - Nitrogen doped graphene (Cu–N/Gr) nanocomposite as cathode catalyst in fuel cells – DFT study

Yashas Balasooriya, Pubudu Samarasekara, Chee Ming Lim, Yuan-Fong Chou Chau, Muhammad Raziq Rahimi Kooh and Roshan Thotagamuge

Heliyon, 2023, 9, e15989
DOI: 10.1016/j.heliyon.2023.e15989

Is the ∗O vs. ∗OH scaling relation intercept more relevant than the ∗OOH vs. ∗OH intercept to capture trends in the oxygen evolution reaction?

Maksim Sokolov and Kai S. Exner

Chem Catalysis, 2024, 4, 101039
DOI: 10.1016/j.checat.2024.101039

P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction

Fang Luo, Aaron Roy, Luca Silvioli, David A. Cullen, Andrea Zitolo, Moulay Tahar Sougrati, Ismail Can Oguz, Tzonka Mineva, Detre Teschner, Stephan Wagner, Ju Wen, Fabio Dionigi, Ulrike I. Kramm, Jan Rossmeisl, Frédéric Jaouen and Peter Strasser

Nat. Mater., 2020, 19, 1215
DOI: 10.1038/s41563-020-0717-5

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV═O

Terry Z. H. Gani and Heather J. Kulik

ACS Catal., 2018, 8, 975
DOI: 10.1021/acscatal.7b03597

Recent advancements on designing transition metal-based carbon-supported single atom catalysts for oxygen electrocatalysis: Miles to go for sustainable Zn-air batteries

Srijib Das, Aniruddha Kundu, Tapas Kuila and Naresh Chandra Murmu

Energy Storage Materials, 2023, 61, 102890
DOI: 10.1016/j.ensm.2023.102890

Circumventing Scaling Relations in Oxygen Electrochemistry Using Metal–Organic Frameworks

Tyler Sours, Anjli Patel, Jens Nørskov, Samira Siahrostami and Ambarish Kulkarni

J. Phys. Chem. Lett., 2020, 11, 10029
DOI: 10.1021/acs.jpclett.0c02889

Structure of Fe–Nx–C Defects in Oxygen Reduction Reaction Catalysts from First-Principles Modeling

Edward F. Holby, Gang Wu, Piotr Zelenay and Christopher D. Taylor

J. Phys. Chem. C, 2014, 118, 14388
DOI: 10.1021/jp503266h

A Review of Precious‐Metal‐Free Bifunctional Oxygen Electrocatalysts: Rational Design and Applications in Zn−Air Batteries

Hao‐Fan Wang, Cheng Tang and Qiang Zhang

Adv Funct Materials, 2018, 28
DOI: 10.1002/adfm.201803329

Electrocatalysts based on metal@carbon core@shell nanocomposites: An overview

Yi Peng and Shaowei Chen

Green Energy & Environment, 2018, 3, 335
DOI: 10.1016/j.gee.2018.07.006

Intrinsische elektrokatalytische Aktivitätssteuerung von M‐N‐C‐Einzelatom‐Katalysatoren für die Sauerstoffreduktionsreaktion

Chang‐Xin Zhao, Bo‐Quan Li, Jia‐Ning Liu and Qiang Zhang

Angewandte Chemie, 2021, 133, 4496
DOI: 10.1002/ange.202003917

Morphological engineering of carbon-based materials: in the quest of efficient catalysts for overall water splitting

Nasimeh Lari Dashti and Afshan Mohajeri

International Journal of Hydrogen Energy, 2021, 46, 7284
DOI: 10.1016/j.ijhydene.2020.11.220

Spin states in Co-PI catalysts

M. Richter and D. Schmeißer

Applied Physics Letters, 2013, 102
DOI: 10.1063/1.4811748

Outlining the Scaling-Based and Scaling-Free Optimization of Electrocatalysts

Nitish Govindarajan, Marc T. M. Koper, Evert Jan Meijer and Federico Calle-Vallejo

ACS Catal., 2019, 9, 4218
DOI: 10.1021/acscatal.9b00532

Nanostructured Nonprecious Metal Catalysts for Oxygen Reduction Reaction

Gang Wu and Piotr Zelenay

Acc. Chem. Res., 2013, 46, 1878
DOI: 10.1021/ar400011z

A self-supported bifunctional air cathode composed of Co3O4/Fe2O3 nanoparticles embedded in nanosheet arrays grafted onto carbon nanofibers for secondary zinc-air batteries

Lixin Sun, Yunong Qin, Lishan Fu, Yutong Di, Kaidi Hu, Hailong Li, Ling Li and Wenming Zhang

Journal of Alloys and Compounds, 2022, 921, 166128
DOI: 10.1016/j.jallcom.2022.166128

Oxygen reduction reaction on M-S4 embedded graphene: A density functional theory study

Peng Zhang, Xiuli Hou, Jianli Mi, Lei Liu and Mingdong Dong

Chemical Physics Letters, 2015, 641, 112
DOI: 10.1016/j.cplett.2015.10.067

Activity, Structure and Degradation of Dealloyed PtNi3Nanoparticle Electrocatalyst for the Oxygen Reduction Reaction in PEMFC

Frédéric Hasché, Mehtap Oezaslan and Peter Strasser

J. Electrochem. Soc., 2011, 159, B24
DOI: 10.1149/2.030201jes

Cobalt Single Atoms Immobilized N-Doped Carbon Nanotubes for Enhanced Bifunctional Catalysis toward Oxygen Reduction and Oxygen Evolution Reactions

Sobia Dilpazir, Hongyan He, Zehui Li, Meng Wang, Peilong Lu, Rongji Liu, Zhujun Xie, Denglei Gao and Guangjin Zhang

ACS Appl. Energy Mater., 2018, 1, 3283
DOI: 10.1021/acsaem.8b00490

Stabilizing Fe–N–C Catalysts as Model for Oxygen Reduction Reaction

Qianli Ma, Huihui Jin, Jiawei Zhu, Zilan Li, Hanwen Xu, Bingshuai Liu, Zhiwei Zhang, Jingjing Ma and Shichun Mu

Advanced Science, 2021, 8
DOI: 10.1002/advs.202102209

Turning main-group element magnesium into a highly active electrocatalyst for oxygen reduction reaction

Shuai Liu, Zedong Li, Changlai Wang, Weiwei Tao, Minxue Huang, Ming Zuo, Yang Yang, Kang Yang, Lijuan Zhang, Shi Chen, Pengping Xu and Qianwang Chen

Nat Commun, 2020, 11
DOI: 10.1038/s41467-020-14565-w

Formation of Tilted FeN4 Configuration as the Origin of Oxygen Reduction Reaction Activity Enhancement on a Pyrolyzed Fe-N-C Catalyst with FeN4-Edge Active Sites

Adhitya Gandaryus Saputro, Arifin Luthfi Maulana, Fadjar Fathurrahman, Muhammad Haris Mahyuddin, Mohammad Kemal Agusta, Ganes Shukri, Hadi Teguh Yudistira, I. Gede Wenten and Hermawan Kresno Dipojono

J. Phys. Chem. C, 2021, 125, 19682
DOI: 10.1021/acs.jpcc.1c04094

Axiomatic Design for Analysis and Noniterative Engineering of Photoelectrochemical Cells for CO2 Conversion at High Photon to Product Yield

Suzanne M. E. Assen, G. J. Agur Sevink and Huub J. M. de Groot

Artif. Photosynth., 2025, 1, 237
DOI: 10.1021/aps.5c00004

Probing the catalytic activity of M-N4−xOx embedded graphene for the oxygen reduction reaction by density functional theory

Fan Ge, Qingan Qiao, Xin Chen and You Wu

Front. Chem. Sci. Eng., 2021, 15, 1206
DOI: 10.1007/s11705-020-2017-7

Insights in the Oxygen Reduction Reaction: From Metallic Electrocatalysts to Diporphyrins

Hao Wan, Anders W. Jensen, María Escudero-Escribano and Jan Rossmeisl

ACS Catal., 2020, 10, 5979
DOI: 10.1021/acscatal.0c01085

Nano high-entropy materials for bifunctional oxygen electrocatalysis: Rational design, structure-activity relationships, and applications in rechargeable metal-air batteries

Tarekegn Heliso Dolla, Siyabonga Patrick Mbokazi, Thabo Matthews, Rhiyaad Mohamed, Ludwe Luther Sikeyi, Usman Muhammad Tukur, Jiexi Wang, Phumlani Fortune Msomi, Winny Kgabo Maboya, Peter Ramashadi Makgwane, Nithyadharseni Palaniyandy and Mkhulu Kenneth Mathe

Energy Storage Materials, 2025, 79, 104357
DOI: 10.1016/j.ensm.2025.104357

First Principles Evaluation of Platinum Cluster Metal–Support Interactions on Nitrogen-Doped Carbon Supports

Vu Nguyen and Shubham Vyas

Catalysts, 2025, 15, 635
DOI: 10.3390/catal15070635

First‐Principles Molecular Dynamics Study of Carbon Corrosion in PEFC Catalyst Materials

E. F. Holby

Fuel Cells, 2016, 16, 669
DOI: 10.1002/fuce.201600012

Identification of the Active Sites of NiCo2O4and the Support Effect with Carbon Nanotubes for Oxygen Reduction Catalysis

Xin Chen, Liang Luo and Yizhen Zhang

Langmuir, 2021, 37, 6330
DOI: 10.1021/acs.langmuir.1c00857

Causal Relationship between Electrochemical Symmetry and Thermodynamic Overpotential

Federico Calle-Vallejo

J. Phys. Chem. C, 2025, 129, 5312
DOI: 10.1021/acs.jpcc.4c07958

Evaluating the Catalytic Efficiency of Paired, Single-Atom Catalysts for the Oxygen Reduction Reaction

Michelle A. Hunter, Julia M. T. A. Fischer, Qinghong Yuan, Marlies Hankel and Debra J. Searles

ACS Catal., 2019, 9, 7660
DOI: 10.1021/acscatal.9b02178

Pathways for O2 Electroreduction over Substitutional FeN4, HOFeN4, and OFeN4 in Graphene Bulk Sites: Critical Evaluation of Overpotential Predictions Using LGER and CHE Models

Alfred B. Anderson and Edward F. Holby

J. Phys. Chem. C, 2019, 123, 18398
DOI: 10.1021/acs.jpcc.9b03703

Tuning Single-Atom Catalysts of Nitrogen-Coordinated Transition Metals for Optimizing Oxygen Evolution and Reduction Reactions

Mingyu Hu, Shunning Li, Shisheng Zheng, Xianhui Liang, Jiaxin Zheng and Feng Pan

J. Phys. Chem. C, 2020, 124, 13168
DOI: 10.1021/acs.jpcc.0c01998

Two-Electron Electrochemical Reduction of CO2 on B-Doped Ni–N–C Catalysts: A First-Principles Study

Arifin Luthfi Maulana, Adhitya Gandaryus Saputro, Yusuf Prasetyo, Muhammad Haris Mahyuddin, Muhammad Iqbal, Hadi Teguh Yudistira, I. Gede Wenten and Hermawan Kresno Dipojono

J. Phys. Chem. C, 2021, 125, 19247
DOI: 10.1021/acs.jpcc.1c04986

Modulierung der elektronischen Strukturen anorganischer Nanomaterialien für eine effiziente elektrokatalytische Wasserspaltung

Xinchuan Du, Jianwen Huang, Junjun Zhang, Yichao Yan, Chunyang Wu, Yin Hu, Chaoyi Yan, Tianyu Lei, Wei Chen, Cong Fan and Jie Xiong

Angewandte Chemie, 2019, 131, 4532
DOI: 10.1002/ange.201810104

Dual-atom catalysts for oxygen reduction reaction

Junmou Chen, Yu Lu, Fanchao Zhang, Xin Xiao and Qiang Xu

Matter, 2026, 9, 102532
DOI: 10.1016/j.matt.2025.102532

Aqueous Zinc‐Based Batteries: Active Materials, Device Design, and Future Perspectives

Yan Ran, Fang Dong, Shuhui Sun and Yong Lei

Advanced Energy Materials, 2026, 16
DOI: 10.1002/aenm.202406139

Non-precious metal activated MoSi2N4 monolayers for high-performance OER and ORR electrocatalysts: A first-principles study

Song Lu, Yang Zhang, Fengliu Lou, Kun Guo and Zhixin Yu

Applied Surface Science, 2022, 579, 152234
DOI: 10.1016/j.apsusc.2021.152234

FeRh and Nitrogen Codoped Graphene, a Highly Efficient Bifunctional Catalyst toward Oxygen Reduction and Oxygen Evolution Reactions

Yanan Meng, Yan Gao, Kai Li, Hao Tang, Ying Wang and Zhijian Wu

J. Phys. Chem. C, 2020, 124, 9142
DOI: 10.1021/acs.jpcc.0c00249

Main group tin single atom catalyst supported by C5N monolayer for oxygen evolution reactions

Yijun Du, Zhen Yang, Yan Li, Chenze Qi and Chengxin Wang

Computational and Theoretical Chemistry, 2023, 1229, 114294
DOI: 10.1016/j.comptc.2023.114294

Systematic exploration of N, O coordination number on the catalytic performance for oxygen reduction and oxygen evolution

Xianjun Chen, Bo Zhang, Xialei Li and Feng Tao

Computational and Theoretical Chemistry, 2024, 1237, 114642
DOI: 10.1016/j.comptc.2024.114642

Electronic communication between transition metal nanoparticle and single atom: Endohedral metallofullerenes single-atom catalysts for oxygen reduction reaction catalysis

Bo Zhang and Xianjun Chen

Computational and Theoretical Chemistry, 2023, 1227, 114242
DOI: 10.1016/j.comptc.2023.114242

Atomically-dispersed Mn-(N-C2)2(O-C2)2 sites on carbon for efficient oxygen reduction reaction

Lingbo Zong, Fenghong Lu, Wenjun Zhang, Kaicai Fan, Xin Chen, Bernt Johannessen, Dongchen Qi, Nicholas M. Bedford, Mark Warren, Carlo U. Segre, Porun Liu, Lei Wang and Huijun Zhao

Energy Storage Materials, 2022, 49, 209
DOI: 10.1016/j.ensm.2022.04.016

Tuning the Catalytic Activity of a Metal–Organic Framework Derived Copper and Nitrogen Co-Doped Carbon Composite for Oxygen Reduction Reaction

Boris Volosskiy, Huilong Fei, Zipeng Zhao, Stacy Lee, Mufan Li, Zhaoyang Lin, Benjamin Papandrea, Chen Wang, Yu Huang and Xiangfeng Duan

ACS Appl. Mater. Interfaces, 2016, 8, 26769
DOI: 10.1021/acsami.6b08320

Enhancing the activity of Fe-N-C oxygen reduction reaction electrocatalysts by high-throughput exploration of synthesis parameters

Magali S. Ferrandon, Jae Hyung Park, Xiaoping Wang, Eric Coleman, A. Jeremy Kropf and Deborah J. Myers

Electrochimica Acta, 2023, 441, 141850
DOI: 10.1016/j.electacta.2023.141850

Borophene: Two-dimensional Boron Monolayer: Synthesis, Properties, and Potential Applications

Yusuf Valentino Kaneti, Didi Prasetyo Benu, Xingtao Xu, Brian Yuliarto, Yusuke Yamauchi and Dmitri Golberg

Chem. Rev., 2022, 122, 1000
DOI: 10.1021/acs.chemrev.1c00233

Influence of Magnetic Moment on Single Atom Catalytic Activation Energy Barriers

Chloe Groome, Huong Ngo, Jie Li, Chen Santillan Wang, Ruqian Wu and Regina Ragan

Catal Lett, 2022, 152, 1347
DOI: 10.1007/s10562-021-03737-y

Modulating the gas sensing properties of nitrogen coordinated dopants in graphene sheets: A first-principles study

Haiquan Zhang, Yanan Tang, Yaqiang Ma, Dongwei Ma, Mingyu Zhao and Xianqi Dai

Applied Surface Science, 2018, 427, 376
DOI: 10.1016/j.apsusc.2017.09.010

Relating Catalysis between Fuel Cell and Metal-Air Batteries

Matthew Li, Xuanxuan Bi, Rongyue Wang, Yingbo Li, Gaopeng Jiang, Liang Li, Cheng Zhong, Zhongwei Chen and Jun Lu

Matter, 2020, 2, 32
DOI: 10.1016/j.matt.2019.10.007

DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins

Jing Shen, Manuel J. Kolb, Adrien J. Göttle and Marc T. M. Koper

J. Phys. Chem. C, 2016, 120, 15714
DOI: 10.1021/acs.jpcc.5b10763

Transition Metal Decorated Graphyne: An Efficient Catalyst for Oxygen Reduction Reaction

K. Srinivasu and Swapan K. Ghosh

J. Phys. Chem. C, 2013, 117, 26021
DOI: 10.1021/jp407007n

Is a major breakthrough in the oxygen electrocatalysis possible?

Aleksandar R. Zeradjanin

Current Opinion in Electrochemistry, 2018, 9, 214
DOI: 10.1016/j.coelec.2018.04.006

Axial Chlorine Engineering of p-Block Antimony Atomic Sites Boosts Oxygen Reduction

Yanmin Hu, Shuwen Niu, Zedong Zhang, Tingting Chao, Tonghui Zhao, Ge Yu, Fangyao Zhou, Xiao Liang, Huile Jin, Zhengkun Yang, Dingsheng Wang, Wei Chen and Yadong Li

J. Am. Chem. Soc., 2025, 147, 21231
DOI: 10.1021/jacs.5c07459

Manganese-cobalt mixed oxide film as a bifunctional catalyst for rechargeable zinc-air batteries

Elaheh Davari, Aliesha D. Johnson, Akshat Mittal, Ming Xiong and Douglas G. Ivey

Electrochimica Acta, 2016, 211, 735
DOI: 10.1016/j.electacta.2016.06.085

Simultaneously Achieving High Activity and Selectivity toward Two-Electron O2 Electroreduction: The Power of Single-Atom Catalysts

Xiangyu Guo, Shiru Lin, Jinxing Gu, Shengli Zhang, Zhongfang Chen and Shiping Huang

ACS Catal., 2019, 9, 11042
DOI: 10.1021/acscatal.9b02778

Computational Insight into TM–Nx Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions

Supriti Dutta, Paramita Banerjee and Swapan K. Pati

ACS Phys. Chem Au, 2022, 2, 305
DOI: 10.1021/acsphyschemau.2c00003

Design of metal‐substituted tungsten diboride as an efficient bifunctional electrocatalyst for hydrogen and oxygen evolution

Ezgi Hatipoglu, Naeimeh Sadat Peighambardoust, Ebrahim Sadeghi and Umut Aydemir

Intl J of Energy Research, 2022, 46, 17540
DOI: 10.1002/er.8421

Revealing electron transfer mechanisms of microelectrolysis for pollutant degradation by a dual electrode approach

Shuzhen Yang, Yanfang Huang, Xin Ding, Yifan Du, Shengpeng Su and Guihong Han

Chemical Engineering Journal, 2023, 476, 146817
DOI: 10.1016/j.cej.2023.146817

Metal and Nonmetal Codoped 3D Nanoporous Graphene for Efficient Bifunctional Electrocatalysis and Rechargeable Zn–Air Batteries

Hua‐Jun Qiu, Peng Du, Kailong Hu, Jiaojiao Gao, Huanglong Li, Pan Liu, Toshiaki Ina, Koji Ohara, Yoshikazu Ito and Mingwei Chen

Advanced Materials, 2019, 31
DOI: 10.1002/adma.201900843

Adding Fe/dicyandiamide to Co-MOF to greatly improve its ORR/OER bifunctional electrocatalytic activity

Can Fang, Xiangmei Tang and Qingfeng Yi

Applied Catalysis B: Environmental, 2024, 341, 123346
DOI: 10.1016/j.apcatb.2023.123346

Effect of transition metal (M: Fe, Co or Mn) for the oxygen reduction reaction with non-precious metal catalysts in acid medium

C. Domínguez, F.J. Pérez-Alonso, M. Abdel Salam, J.L. Gómez de la Fuente, S.A. Al-Thabaiti, S.N. Basahel, M.A. Peña, J.L.G. Fierro and S. Rojas

International Journal of Hydrogen Energy, 2014, 39, 5309
DOI: 10.1016/j.ijhydene.2013.12.078

Cobalt Nanoparticle‐Embedded Porous Carbon Nanofibers with Inherent N‐ and F‐Doping as Binder‐Free Bifunctional Catalysts for Oxygen Reduction and Evolution Reactions

Richa Singhal and Vibha Kalra

ChemPhysChem, 2017, 18, 223
DOI: 10.1002/cphc.201600771

2D transition metal–TCNQ sheets as bifunctional single-atom catalysts for oxygen reduction and evolution reaction (ORR/OER)

Qingming Deng, Jiong Zhao, Tiantian Wu, Guibin Chen, Heine Anton Hansen and Tejs Vegge

Journal of Catalysis, 2019, 370, 378
DOI: 10.1016/j.jcat.2018.12.012

Rational design of spinel oxides as bifunctional oxygen electrocatalysts for rechargeable Zn-air batteries

Yawen Dai, Jie Yu, Meng Ni and Zongping Shao

Chemical Physics Reviews, 2020, 1
DOI: 10.1063/5.0017398

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Anders Hellman and Baochang Wang

Inorganics, 2017, 5, 37
DOI: 10.3390/inorganics5020037

Carbon‐Supported Single Atom Catalysts for Electrochemical Energy Conversion and Storage

Yi Peng, Bingzhang Lu and Shaowei Chen

Advanced Materials, 2018, 30
DOI: 10.1002/adma.201801995

DFT study of the oxygen reduction reaction on iron, cobalt and manganese macrocycle active sites

I.S. Flyagina, K.J. Hughes, M. Pourkashanian and D.B. Ingham

International Journal of Hydrogen Energy, 2014, 39, 21538
DOI: 10.1016/j.ijhydene.2014.09.075

Hydroxyl-blocking lignin-derived carbon catalysts for selective and durable hydrogen peroxide electrosynthesis

Su Min Ahn, Seongho Lee, Ga-Been Lee, Logeshwaran Natarajan, Balaji Ravichandran, Nam Dong Kim, Sung-Soo Kim, Kitae Baek, Joonhee Kang, Hongseok Yun and Young Jun Lee

Applied Catalysis B: Environment and Energy, 2026, 390, 126606
DOI: 10.1016/j.apcatb.2026.126606

Constructing Fe‐N4 Sites through Anion Exchange‐mediated Transformation of Fe Coordination Environments in Hierarchical Carbon Support for Efficient Oxygen Reduction

Lingbo Zong, Kaicai Fan, Lixiu Cui, Fenghong Lu, Porun Liu, Bin Li, Shouhua Feng and Lei Wang

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202309784

Single transition metal atom supported on NiOOH as highly efficient electrocatalyst for oxygen reduction and oxygen evolution reaction: A DFT study

Jie Deng, Desheng Zheng, Xiuyun Zhao, Lei Zhao, Yue Zhou, Xiaoyue Fu, Yingjie Feng and Xin Chen

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 681, 132857
DOI: 10.1016/j.colsurfa.2023.132857

Unfolding Chemical Diversity: Co-Sublimation in 2D Metal–Organic Networks for the Oxygen Reduction Reaction

Juan M. Lombardi, Doris Grumelli, Rico Gutzler, H. Fabio Busnengo and Paula Abufager

J. Phys. Chem. C, 2024, 128, 7472
DOI: 10.1021/acs.jpcc.4c00101

The reaction pathways of the oxygen reduction reaction on IrN4 doped divacancy graphene: A theoretical study

Shize Liu, Lin Cheng, Kai Li, Ying Wang, Yuewen Yang and Zhijian Wu

Journal of Molecular Graphics and Modelling, 2018, 80, 293
DOI: 10.1016/j.jmgm.2018.01.013

Computation and Machine Learning for Catalyst Discovery

Dong Hyeon Mok, WooSeok Lee, JongSeung Kim, Hyun Dong Jung, Ho Yeon Jang, SungJin Moon, ChaeHyeon Lee and Seoin Back

Ceramist, 2022, 25, 126
DOI: 10.31613/ceramist.2022.25.2.08

Probing high catalytic activity and selectivity of enzyme-mimicking single-atom catalysts formed by pyrrole-type M-N4 sites embedded into g-C3N4 for oxygen reduction reaction

Haiye Zhu, Xiuyun Zhao and Xin Chen

Journal of Environmental Chemical Engineering, 2023, 11, 110382
DOI: 10.1016/j.jece.2023.110382

A Graphene Composite Material with Single Cobalt Active Sites: A Highly Efficient Counter Electrode for Dye‐Sensitized Solar Cells

Xiaoju Cui, Jianping Xiao, Yihui Wu, Peipei Du, Rui Si, Huaixin Yang, Huanfang Tian, Jianqi Li, Wen‐Hua Zhang, Dehui Deng and Xinhe Bao

Angew Chem Int Ed, 2016, 55, 6708
DOI: 10.1002/anie.201602097

Structure and activity of metal-centered coordination sites in pyrolyzed metal–nitrogen–carbon catalysts for the electrochemical reduction of O2

Jingkun Li and Frédéric Jaouen

Current Opinion in Electrochemistry, 2018, 9, 198
DOI: 10.1016/j.coelec.2018.03.039

Single-Atom Iridium-Based Catalysts: Synthesis Strategies and Electro(Photo)-Catalytic Applications for Renewable Energy Conversion and Storage

Hau Quoc Pham, Hien T.Q. Pham, Quyen Huynh and Tai Thien Huynh

Coordination Chemistry Reviews, 2023, 486, 215143
DOI: 10.1016/j.ccr.2023.215143

Monolayer Nitrides Doped with Transition Metals as Efficient Catalysts for Water Oxidation: The Singular Role of Nickel

Qiuhua Liang, Geert Brocks, Xueqing Zhang and Anja Bieberle-Hütter

J. Phys. Chem. C, 2019, 123, 26289
DOI: 10.1021/acs.jpcc.9b06704

Climbing the Apex of the ORR Volcano Plot via Binuclear Site Construction: Electronic and Geometric Engineering

Meiling Xiao, Yongting Chen, Jianbing Zhu, Hao Zhang, Xiao Zhao, Liqin Gao, Xian Wang, Jin Zhao, Junjie Ge, Zheng Jiang, Shengli Chen, Changpeng Liu and Wei Xing

J. Am. Chem. Soc., 2019, 141, 17763
DOI: 10.1021/jacs.9b08362

Rational Catalyst Design for Higher Propene Partial Electro-oxidation Activity by Alloying Pd with Au

Luca Silvioli, Anna Winiwarter, Soren B. Scott, Ivano E. Castelli, Poul G. Moses, Ib Chorkendorff, Brian Seger and Jan Rossmeisl

J. Phys. Chem. C, 2022, 126, 14487
DOI: 10.1021/acs.jpcc.1c10095

Intrinsic Electrocatalytic Activity Regulation of M–N–C Single‐Atom Catalysts for the Oxygen Reduction Reaction

Chang‐Xin Zhao, Bo‐Quan Li, Jia‐Ning Liu and Qiang Zhang

Angew Chem Int Ed, 2021, 60, 4448
DOI: 10.1002/anie.202003917

Mechanisms insight into oxygen reduction reaction on sulfur-doped Fe–N2 graphene electrocatalysts

Wenjie Qi, Juntian Niu, Zehao Huang, Zheming Chen, Xu Chen, Feng Chen and Jiying Tuo

International Journal of Hydrogen Energy, 2020, 45, 521
DOI: 10.1016/j.ijhydene.2019.10.205

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

Federico Calle-Vallejo, David Loffreda, Marc T. M. Koper and Philippe Sautet

Nature Chem, 2015, 7, 403
DOI: 10.1038/nchem.2226

Activity of N-coordinated multi-metal-atom active site structures for Pt-free oxygen reduction reaction catalysis: Role of *OH ligands

Edward F. Holby and Christopher D. Taylor

Sci Rep, 2015, 5
DOI: 10.1038/srep09286

Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity

Thomas Kropp and Manos Mavrikakis

ACS Catal., 2019, 9, 6864
DOI: 10.1021/acscatal.9b01944

First demonstration of phosphate enhanced atomically dispersed bimetallic FeCu catalysts as Pt-free cathodes for high temperature phosphoric acid doped polybenzimidazole fuel cells

Yi Cheng, Mengen Wang, Shanfu Lu, Chongjian Tang, Xing Wu, Jean-Pierre Veder, Bernt Johannessen, Lars Thomsen, Jin Zhang, Shi-ze Yang, Shuangyin Wang and San Ping Jiang

Applied Catalysis B: Environmental, 2021, 284, 119717
DOI: 10.1016/j.apcatb.2020.119717

Acid Stability and Demetalation of PGM-Free ORR Electrocatalyst Structures from Density Functional Theory: A Model for “Single-Atom Catalyst” Dissolution

Edward F. Holby, Guofeng Wang and Piotr Zelenay

ACS Catal., 2020, 10, 14527
DOI: 10.1021/acscatal.0c02856

Design of Effective Graphene with the TM/O Moiety for the Oxygen Electrode Reaction

B. B. Xiao, H. Y. Liu, L. Yang, E. H. Song, X. B. Jiang and Q. Jiang

ACS Appl. Energy Mater., 2020, 3, 260
DOI: 10.1021/acsaem.9b01457

A comparison of single and double Co sites incorporated in N-doped graphene for the oxygen reduction reaction

Katrine L. Svane, Heine A. Hansen and Tejs Vegge

Journal of Catalysis, 2021, 393, 230
DOI: 10.1016/j.jcat.2020.11.024

Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water

Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K. Nørskov and Alexis T. Bell

J. Am. Chem. Soc., 2013, 135, 13521
DOI: 10.1021/ja405997s

O‐, N‐Atoms‐Coordinated Mn Cofactors within a Graphene Framework as Bioinspired Oxygen Reduction Reaction Electrocatalysts

Yang Yang, Kaitian Mao, Shiqi Gao, Hao Huang, Guoliang Xia, Zhiyu Lin, Peng Jiang, Changlai Wang, Hui Wang and Qianwang Chen

Advanced Materials, 2018, 30
DOI: 10.1002/adma.201801732

Tunable nano-distribution of Pt on TiO2 nanotubes by atomic compression control for high-efficient oxygen reduction reaction

Kyung-Jong Noh, Hyeonae Im, Chaesung Lim, Myeong Gon Jang, Inho Nam and Jeong Woo Han

Chemical Engineering Journal, 2022, 427, 131568
DOI: 10.1016/j.cej.2021.131568

Advances and Challenges in Designing Efficient NiFe‐Based Oxygen Electrocatalysts for Rechargeable Zn–Air Batteries

Xiaohong Zou, Mingcong Tang, Qian Lu, Kouer Zhang, Lizhen Wu, Zongping Shao and Liang An

Advanced Energy Materials, 2025, 15
DOI: 10.1002/aenm.202501496

Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol over Nitrogen‐Doped Carbon‐Supported Iron Catalysts

Jiang Li, Jun‐ling Liu, Hong‐jun Zhou and Yao Fu

ChemSusChem, 2016, 9, 1339
DOI: 10.1002/cssc.201600089

First-principles computational electrochemistry: Achievements and challenges

Federico Calle-Vallejo and Marc T.M. Koper

Electrochimica Acta, 2012, 84, 3
DOI: 10.1016/j.electacta.2012.04.062

Atomically precise electrocatalysts for oxygen reduction reaction

Li Yan, Panpan Li, Qingyi Zhu, Anuj Kumar, Kai Sun, Shubo Tian and Xiaoming Sun

Chem, 2023, 9, 280
DOI: 10.1016/j.chempr.2023.01.003

High-loading dual-atom iron catalysts via host-guest nested architecture

Xingru Yan, Zhiyuan Yang, Jingchi Gao, Qi Yu, Jingxiang Yang, Ruiqiao Wu and Changshui Huang

Nano Energy, 2026, 150, 111755
DOI: 10.1016/j.nanoen.2026.111755

Effect of metal species on the stability of Me-N-C catalysts during accelerated stress tests mimicking the start-up and shut-down conditions

Ioanna Martinaiou, Ali Shahraei, Fabian Grimm, Hongbin Zhang, Carolin Wittich, Sebastian Klemenz, Stephanie J. Dolique, Hans-Joachim Kleebe, Robert W. Stark and Ulrike I. Kramm

Electrochimica Acta, 2017, 243, 183
DOI: 10.1016/j.electacta.2017.04.134

Molecular Recognition Regulates Coordination Structure of Single‐Atom Sites

Chang‐Xin Zhao, Xinyan Liu, Jia‐Ning Liu, Juan Wang, Xin Wan, Changda Wang, Xi‐Yao Li, Jianglan Shui, Li Song, Hong‐Jie Peng, Bo‐Quan Li and Qiang Zhang

Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202313028

Theoretical insights into performance descriptors and their impact on activity optimization strategies for cobalt-based electrocatalysts

Xinxin Zhang, Lei Wang, Ying Xie and Honggang Fu

Coordination Chemistry Reviews, 2025, 533, 216560
DOI: 10.1016/j.ccr.2025.216560

Self‐Sacrificial Template Synthesis of a Nitrogen‐Doped Microstructured Carbon Tube as Electrocatalyst for Oxygen Reduction

Limeng Yang, Yachao Zeng, Xuejun Tang, Dongyan Xu, Dahui Fang, He Huang, Zhigang Shao and Baolian Yi

ChemElectroChem, 2018, 5, 3731
DOI: 10.1002/celc.201801050

Atomically Dispersed Transition Metal-Nitrogen-Carbon Bifunctional Oxygen Electrocatalysts for Zinc-Air Batteries: Recent Advances and Future Perspectives

Fang Dong, Mingjie Wu, Zhangsen Chen, Xianhu Liu, Gaixia Zhang, Jinli Qiao and Shuhui Sun

Nano-Micro Lett., 2022, 14
DOI: 10.1007/s40820-021-00768-3

Single Pd-doped arsenene coordinated with nitrogen atoms as an electrocatalyst for effective chlorine evolution reaction: DFT and machine learning studies

Jiake Fan, Lei Yang and Weihua Zhu

Journal of Molecular Graphics and Modelling, 2023, 124, 108554
DOI: 10.1016/j.jmgm.2023.108554

Transition metal doped graphene-like germanium carbide: Screening of high performance electrocatalysts for oxygen reduction, oxygen evolution, or hydrogen evolution

Xin Chen, Hui Zhang and Yizhen Zhang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2021, 630, 127628
DOI: 10.1016/j.colsurfa.2021.127628