Rational design and controllable synthesis of polymer aerogel-based single-atom catalysts with high loading

Zhi Chen, Shu Zhang, Jian Yang, Cheng Chen, Yaochen Song, Caili Xu, Mengqiang Wu and Jiaxuan Liao

Mater. Adv., 2021, 2, 6885
DOI: 10.1039/D1MA00720C

Defective Fe3GeTe2 monolayer as a promising electrocatalyst for spontaneous nitrogen reduction reaction

Zuju Ma, Chengwei Xiao, Zhitao Cui, Wei Du, Qiaohong Li, Rongjian Sa and Chenghua Sun

J. Mater. Chem. A, 2021, 9, 6945
DOI: 10.1039/D0TA10494A

Single boron modulated graphdiyne nanosheets for efficient electrochemical nitrogen fixation: a first-principles study

Cheng Fu, Yafei Li and Haiyan Wei

Phys. Chem. Chem. Phys., 2022, 24, 19817
DOI: 10.1039/D2CP01711C

Efficient modulation of thermal transport in two-dimensional materials for thermal management in device applications

Fuqing Duan, Donghai Wei, Ailing Chen, Xiong Zheng, Huimin Wang and Guangzhao Qin

Nanoscale, 2023, 15, 1459
DOI: 10.1039/D2NR06413H

Theoretical screening of bis(iminothiolato)metal monolayers as single-atom electrocatalysts for nitrogen reduction

Yao Su, Xinlu Cheng and Hong Zhang

J. Mater. Chem. A, 2025, 13, 36660
DOI: 10.1039/D5TA05427C

Lewis acid sites and flexible active centers synergistically boost efficient electrochemical ammonia synthesis

Li-Bo Chen, Tong-Hui Wang, Xing-You Lang and Qing Jiang

J. Mater. Chem. A, 2024, 12, 30476
DOI: 10.1039/D4TA04884A

Changing charge transfer mode with cobalt–molybdenum bimetallic atomic pairs for enhanced nitrogen fixation

Xin Li, Jin Liu, Yizhen Zhang and Michael K. H. Leung

J. Mater. Chem. A, 2022, 10, 15595
DOI: 10.1039/D2TA02455A

Atomically dispersed metal catalysts for the electrochemical nitrogen reduction reaction

Hongfei Gu, Wenxing Chen and Xinyuan Li

J. Mater. Chem. A, 2022, 10, 22331
DOI: 10.1039/D2TA06187B

Visible light photocatalytic ammonia production on single Cu entities attached to nitrogen-deficient functionalized BN sheets

Gulnaz Perveen, Anshu Shrivastava, Uttam Kumar, Nivedita Singh, Harshini V. Annadata, Biplab Ghosh, Mukul Gupta and Indrajit Sinha

Nanoscale, 2026, 18, 2751
DOI: 10.1039/D5NR04179A

Anchored atomic tungsten on a B40 cage: a highly active and selective single-atom catalyst for nitrogen reduction

Wen-Ying Li, Yi-Bing Sun, Meng-Yang Li, Xiao-Yu Zhang, Xiang Zhao and Jing-Shuang Dang

Phys. Chem. Chem. Phys., 2021, 23, 2469
DOI: 10.1039/D0CP06178F

Recent advances in material design and reactor engineering for electrocatalytic ambient nitrogen fixation

Tariq Ali, Niaz Muhammad, Yijin Qian, Sisi Liu, Sai Wang, Mengfan Wang, Tao Qian and Chenglin Yan

Mater. Chem. Front., 2022, 6, 843
DOI: 10.1039/D1QM01620B

Theoretical investigations of novel Janus Pb2SSe monolayer as a potential multifunctional material for piezoelectric, photovoltaic, and thermoelectric applications

Fusheng Zhang, Jian Qiu, Haojie Guo, Lingmei Wu, Bao Zhu, Kai Zheng, Hui Li, Zeping Wang, Xianping Chen and Jiabing Yu

Nanoscale, 2021, 13, 15611
DOI: 10.1039/D1NR03440E

Design strategies of two-dimensional metal–organic frameworks toward efficient electrocatalysts for N2 reduction: cooperativity of transition metals and organic linkers

Ran Wang, Chaozheng He, Weixing Chen, Ling Fu, Chenxu Zhao, Jinrong Huo and Chenghua Sun

Nanoscale, 2021, 13, 19247
DOI: 10.1039/D1NR06366A

Electrochemical ammonia synthesis under ambient conditions using TM-embedded porphine-fused sheets as single-atom catalysts

Ying Yao, Sheng-Yao Lv, Guoliang Li and Li-Ming Yang

Phys. Chem. Chem. Phys., 2023, 25, 27131
DOI: 10.1039/D3CP03073C

Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation

Jiale Qu, Xiang Feng, Tianshuai Wang, Ziqi Li, Chao Lin, Xiaopeng Liu, Dominik Legut and Qianfan Zhang

Mater. Adv., 2021, 2, 7423
DOI: 10.1039/D1MA00518A

Double boron atom-doped graphdiynes as efficient metal-free electrocatalysts for nitrogen reduction into ammonia: a first-principles study

Cheng Fu, Yafei Li and Haiyan Wei

Phys. Chem. Chem. Phys., 2021, 23, 17683
DOI: 10.1039/D1CP02391H

Adsorption and activation of small molecules on boron nitride catalysts

Baiyu Miao, Zhihuan Qiu, Ziheng Zhen, Youwei Yang, Zhibo Yang, Tiantian Xiao, Jing Lv, Shouying Huang, Yue Wang and Xinbin Ma

Phys. Chem. Chem. Phys., 2024, 26, 10494
DOI: 10.1039/D4CP00103F

High-throughput screening of single metal atom anchored on N-doped boron phosphide for N2 reduction

Yibo Chen, Xinyu Zhang, Jiaqian Qin and Riping Liu

Nanoscale, 2021, 13, 13437
DOI: 10.1039/D1NR02883A

Adsorption properties of small gas molecules on SnSe2 monolayer supported with transition metal: first-principles calculations

Donglin Pang, Pei Shi, Long Lin, Kun Xie, Chao Deng and Zhanying Zhang

Phys. Chem. Chem. Phys., 2023, 25, 6626
DOI: 10.1039/D2CP04753E

Transition metal doped and strain engineered VS−MoS2 as electrocatalysts for N2 electroreduction: A DFT study

Dandan Wang, Xueting Liu, Liying Ren, Qiutong Chen, Saibilai Abulimiti, Lizhong Hu, Lihua Yang, Xin Qu and Ming Feng

Molecular Catalysis, 2023, 550, 113538
DOI: 10.1016/j.mcat.2023.113538

Tailoring the electrocatalytic activity of B-doped Nb2CT2 (T = O, S, Se, Te) MXenes for nitrogen reduction: a DFT study on the synergistic effects of surface termination and strain

Xiao-Qian Lin, Zhen-Hong Han, Xin Zhang, Jin-Xia Yang and Yuan-Gen Yao

Applied Surface Science, 2026, 718, 164915
DOI: 10.1016/j.apsusc.2025.164915

Theoretical screening of di-metal atom (M = Fe, Co, Ni, Cu, Zn) electrocatalysts for ammonia synthesis

Zhao Liang, Chao Liu, Mingwei Chen, Mingming Luo, Xiaopeng Qi, Shaik Gouse Peera and Tongxiang Liang

International Journal of Hydrogen Energy, 2020, 45, 31881
DOI: 10.1016/j.ijhydene.2020.08.208

Calculation screening of Janus WSSe monolayer modified with single platinum group metal atom as efficient bifunctional oxygen electrocatalysts

Jia-Xing Guo, Shao-Yi Wu, Gao-Jun Zhang, Si-Ying Zhong and Zhang-Ting Wei

Applied Catalysis A: General, 2022, 643, 118777
DOI: 10.1016/j.apcata.2022.118777

TM3 (TM = V, Fe, Mo, W) single-cluster catalyst confined on porous BN for electrocatalytic nitrogen reduction

Shuaishuai Gao, Zuju Ma, Chengwei Xiao, Zhitao Cui, Wei Du, Xueqin Sun, Qiaohong Li, Rongjian Sa and Chenghua Sun

Journal of Materials Science & Technology, 2022, 108, 46
DOI: 10.1016/j.jmst.2021.08.052

Rational Design of BN-Based Biphenylene Analogues as Single-Atom Catalysts for Electrochemical Nitrogen Reduction Reaction

Karthikraja Esackraj, Venkata Surya Kumar Choutipalli, Naga Venkateswara Rao Nulakani, Kothandaraman Ramanujam, Vaidyanathan Vaidyanathan Ganesan, Kevin L. Shuford and Venkatesan Subramanian

ACS Appl. Energy Mater., 2025, 8, 12553
DOI: 10.1021/acsaem.5c01485

Computational screening of transition metal anchored C9N10 as the highly active and selective electrocatalysts for NH3 synthesis

Yibo Chen, Pengyue Zhang, Xiaoyin Liu and Xinyu Zhang

International Journal of Hydrogen Energy, 2024, 62, 673
DOI: 10.1016/j.ijhydene.2024.02.317

The importance of atomic charge distributions of solid boron material in N2 electrochemical reduction

Quan Jiang, Gangqiang Qin, Qianyi Cui, Shaohua Xu, Aijun Du, Chongjun Zhao and Qiao Sun

Applied Surface Science, 2020, 526, 146606
DOI: 10.1016/j.apsusc.2020.146606

Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer

Chengwei Xiao, Rongjian Sa, Zhitao Cui, Shuaishuai Gao, Wei Du, Xueqin Sun, Xintao Zhang, Qiaohong Li and Zuju Ma

Applied Surface Science, 2021, 563, 150388
DOI: 10.1016/j.apsusc.2021.150388

Single-Atom (Iron-Based) Catalysts: Synthesis and Applications

Baljeet Singh, Manoj B. Gawande, Arun D. Kute, Rajender S. Varma, Paolo Fornasiero, Peter McNeice, Rajenahally V. Jagadeesh, Matthias Beller and Radek Zbořil

Chem. Rev., 2021, 121, 13620
DOI: 10.1021/acs.chemrev.1c00158

The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study

Zhaoju Gao, Zhijing Huang, Wenya Zhang, Jose Manuel Perez-Aguilar, Zonglin Gu and Yusong Tu

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05486-8

High throughput screening for electrocatalysts for nitrogen reduction reaction using metal-doped bilayer borophene: A combined approach of DFT and machine learning

Chen Chen, Bo Xiao, Zhongwei Li, Wenzuo Li, Qingzhong Li and Xuefang Yu

Molecular Catalysis, 2024, 557, 113972
DOI: 10.1016/j.mcat.2024.113972

The electronic and optical properties, gas sensor and NO removal application investigations of noble metal-adsorbed MoSi2N4

Jing Xu, Yu Sun, Jia-min Zeng, Fu-chun Zhang and Wei-bin Zhang

Results in Physics, 2023, 49, 106481
DOI: 10.1016/j.rinp.2023.106481

Low-Temperature Synthesis of Single Palladium Atoms Supported on Defective Hexagonal Boron Nitride Nanosheet for Chemoselective Hydrogenation of Cinnamaldehyde

Zhijun Li, Wei Wei, Honghong Li, Shaohan Li, Leipeng Leng, Mingyang Zhang, J. Hugh Horton, Dingsheng Wang, Weiwei Sun, Chunmu Guo, Wei Wu and Jun Wang

ACS Nano, 2021, 15, 10175
DOI: 10.1021/acsnano.1c02094

Vanadium doped B 5 N 3 and B 7 N 5 monolayer as single atom catalyst for nitrogen reduction reaction – a first-principles study

Nandhini Panjulingam and Senthilkumar Lakshmipathi

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2023.2299232

First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity

Chaozheng He, Pei Shi, Donglin Pang, Zhanying Zhang, Long Lin and Yingchun Ding

Chinese Chemical Letters, 2024, 35, 109116
DOI: 10.1016/j.cclet.2023.109116

Taming the challenges of activity and selectivity in catalysts for electrochemical N2 fixation via single metal atom supported on WS2

Yibo Chen, Xinyu Zhang, Jiaqian Qin and Riping Liu

Applied Surface Science, 2022, 571, 151357
DOI: 10.1016/j.apsusc.2021.151357

Theoretical Insight into the Transition-Metal-Embedded Boron Nitride-Doped Graphene Single-Atom Catalysts for Electrochemical Nitrogen Reduction Reaction

Yuan-Hui Xiao, Zi-Wei Ma, Xin-Wei Wu, Lai-Ke Chen, Zubia Sajid, Rajkumar Devasenathipathy, Jian-De Lin, De-Yin Wu and Zhong-Qun Tian

J. Phys. Chem. C, 2025, 129, 1930
DOI: 10.1021/acs.jpcc.4c04481

Interpretable Machine Learning‐Assisted High‐Throughput Screening for Understanding NRR Electrocatalyst Performance Modulation between Active Center and C‐N Coordination

Jinxin Sun, Anjie Chen, Junming Guan, Ying Han, Yongjun Liu, Xianghong Niu, Maoshuai He, Li Shi, Jinlan Wang and Xiuyun Zhang

Energy & Environ Materials, 2024, 7
DOI: 10.1002/eem2.12693

Electrocatalytic Nitrogen Reduction Performance of Si‐doped 2D Nanosheets of Boron Nitride Evaluated via Density Functional Theory

Zhongyuan Guo, Siyao Qiu, Huan Li, Yongjun Xu, Steven J. Langford and Chenghua Sun

ChemCatChem, 2021, 13, 1239
DOI: 10.1002/cctc.202001775

Layer structured materials for ambient nitrogen fixation

Yang Fu, Yuan Liao, Peng Li, Hui Li, Shuaiyu Jiang, Hongwei Huang, Wenping Sun, Tianyan Li, Hai Yu, Kangkang Li, Hao Li, Baohua Jia and Tianyi Ma

Coordination Chemistry Reviews, 2022, 460, 214468
DOI: 10.1016/j.ccr.2022.214468

On scaling relations of single atom catalysts for electrochemical ammonia synthesis

Yangge Guo, Guofeng Wang, Shuiyun Shen, Guanghua Wei, Guofeng Xia and Junliang Zhang

Applied Surface Science, 2021, 550, 149283
DOI: 10.1016/j.apsusc.2021.149283

Structural Design of π–d Conjugated TMxB3N3S6 (x=2, 3) Monolayer Toward Electrocatalytic Ammonia Synthesis

Yongxiu Sun, Wenwu Shi, Aijian Huang, Mengxuan Sun, Renyong Tu, Zhijie Li and Zhiguo Wang

ChemSusChem, 2024, 17
DOI: 10.1002/cssc.202301021

Single-Atom Catalysts on GaN Nanowires: A Computational Discovery for Efficient Electrochemical Nitrogen Fixation

Ling Ren, Zehui Fang, Guoning Feng, Yujie Sun, Xin Chen, Rongjian Sa, Qiaohong Li and Ma Zuju

Langmuir, 2025, 41, 26983
DOI: 10.1021/acs.langmuir.5c04015

Carbon vacancies and hydroxyls in graphitic carbon nitride: Promoted photocatalytic NO removal activity and mechanism

Zhanyong Gu, Zhitao Cui, Zijing Wang, Ken Sinkou Qin, Yusuke Asakura, Takuya Hasegawa, Satoshi Tsukuda, Kenta Hongo, Ryo Maezono and Shu Yin

Applied Catalysis B: Environmental, 2020, 279, 119376
DOI: 10.1016/j.apcatb.2020.119376

Sulfur‐Vacancy Defective MoS2 as a Promising Electrocatalyst for Nitrogen Reduction Reaction under Mild Conditions

Bingping Liu, Chaoqun Ma, Da Liu and Shihai Yan

ChemElectroChem, 2021, 8, 3030
DOI: 10.1002/celc.202100534

Single transition metal atom anchored on g-C3N4 as an electrocatalyst for nitrogen fixation: A computational study

Nan Zhang, Yaping Gao, Lixia Ma, Yuyang Wang, Luo Huang, Baoqiang Wei, Yanzhong Xue, Houyu Zhu and Ruibin Jiang

International Journal of Hydrogen Energy, 2023, 48, 7621
DOI: 10.1016/j.ijhydene.2022.09.074

Theoretical investigation of novel p-block metal-based electrocatalysts for nitrogen reduction reaction

Zhongyuan Guo, Tianyi Wang, Haikun Liu, Siyao Qiu, Xiaoli Zhang, Yongjun Xu, Steven J. Langford and Chenghua Sun

Applied Surface Science, 2022, 572, 151441
DOI: 10.1016/j.apsusc.2021.151441

Tetrametallic mastery: Cluster-doped graphdiyne as a superior electrocatalyst for hydrogen evolution

Zhiwei Wang, Xiaojing Liu, Guoning Feng, Yujie Sun, Xin Chen, Rongjian Sa, Qiaohong Li and Zuju Ma

International Journal of Hydrogen Energy, 2024, 62, 610
DOI: 10.1016/j.ijhydene.2024.03.048

Os1B11N12/C2N as an Efficient Electrocatalyst for Nitrogen Reduction Reaction

Xue J. Yang, Zi Wen, Zhi L. Wang and Qing Jiang

ChemSusChem, 2022, 15
DOI: 10.1002/cssc.202102648

Review and Perspectives on Multifunctional Applications of Hexagonal Boron Nitride Nanosheets and Quantum Dots in Energy Conversions

Sasmita Mishra and Bikash Kumar Jena

Energy Fuels, 2025, 39, 4119
DOI: 10.1021/acs.energyfuels.4c05473

Significant Role of Oxygen Dopants in Photocatalytic PFCA Degradation over h-BN

Taha Salavati-fard and Bin Wang

ACS Appl. Mater. Interfaces, 2021, 13, 46727
DOI: 10.1021/acsami.1c13922

Intrinsic carbon-doping induced synthesis of oxygen vacancies-mediated TiO2 nanocrystals: Enhanced photocatalytic NO removal performance and mechanism

Zhanyong Gu, Zhitao Cui, Zijing Wang, Ken Sinkou Qin, Yusuke Asakura, Takuya Hasegawa, Kenta Hongo, Ryo Maezono and Shu Yin

Journal of Catalysis, 2021, 393, 179
DOI: 10.1016/j.jcat.2020.11.025

A Brief Assessment on Recent Developments in Efficient Electrocatalytic Nitrogen Reduction with 2D Non-Metallic Nanomaterials

Muhammad Shahid, Hafiz Muhammad Asif Javed, Muhammad Irfan Ahmad, Akbar Ali Qureshi, Muhammad Ijaz Khan, Maha Abdallah Alnuwaiser, Arslan Ahmed, Muhammad Azhar Khan, El Sayed Mohamed Tag-ElDin, Arslan Shahid and Aiman Rafique

Nanomaterials, 2022, 12, 3413
DOI: 10.3390/nano12193413

Computational prediction of Mo2@g-C6N6 monolayer as an efficient electrocatalyst for N2 reduction

Jiajun Wang, Mengyao Shi, Guolin Yi, Lu Wang, Shulai Lei, Ke Xu, Shujuan Li and Jianshuai Mu

Chinese Chemical Letters, 2022, 33, 4623
DOI: 10.1016/j.cclet.2021.12.040

Atomically dispersed Pd on defective BN nanosheets for nitrite electroreduction to ammonia

Jiaqi Xiang, Hongyan Zhao, Kai Chen, Xingchuan Li, Xingang Li and Ke Chu

Journal of Colloid and Interface Science, 2024, 653, 390
DOI: 10.1016/j.jcis.2023.09.095

High-Throughput computational screening of Single-atom embedded in defective BN nanotube for electrocatalytic nitrogen fixation

Shuaishuai Gao, Zuju Ma, Chengwei Xiao, Wei Du, Xueqin Sun, Qiaohong Li, Rongjian Sa and Chenghua Sun

Applied Surface Science, 2022, 591, 153130
DOI: 10.1016/j.apsusc.2022.153130

Tailored Transition-Metal-Anchored Indium Nitride Single-Atom Catalysts for Enhanced Electrochemical Nitrogen Reduction

Marwa Tariq, Kiruthika Pandiyan and Hsin-Tsung Chen

ACS Appl. Energy Mater., 2025, 8, 6181
DOI: 10.1021/acsaem.5c00569

Rational Design of Novel Single-Atom Catalysts of Transition-Metal-Doped 2D AlN Monolayer as Highly Effective Electrocatalysts for Nitrogen Reduction Reaction

Xiaopeng Shen and Qinfang Zhang

Molecules, 2024, 29, 5768
DOI: 10.3390/molecules29235768

High-Throughput screening of TM1TM2/N6–1 (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Mo) as effective electrocatalysts for nitrogen fixation

Yao Su, Xinlu Cheng and Hong Zhang

Molecular Catalysis, 2024, 568, 114463
DOI: 10.1016/j.mcat.2024.114463

Highly efficient photocatalytic reduction of nitrogen into ammonia by single Ru atom catalyst supported by BeO monolayer

Saifei Yuan, Beixi Xu, Shujuan Li, Wenbiao Zhu, Shulai Lei, Wenyue Guo and Hao Ren

Chinese Chemical Letters, 2022, 33, 399
DOI: 10.1016/j.cclet.2021.06.077

First-principles screening of Cu-based single-atom alloys for highly efficient electrocatalytic nitrogen reduction

Denglei Gao, Ding Yi, Jing Xia, Yongan Yang and Xi Wang

Molecular Catalysis, 2024, 555, 113879
DOI: 10.1016/j.mcat.2024.113879

Metal dimers anchored on boron nitride monolayers with boron divacancy as an effective nitrogen fixation electrocatalyst: A computational study

Zhenzhen Wang, Zhiyi Liu, Aling Ma, Xin Liu, Fang Xu, Dandan Wu, Fanghui Wu, Hong Xu and Guohong Fan

International Journal of Hydrogen Energy, 2024, 56, 55
DOI: 10.1016/j.ijhydene.2023.12.142

Engineering highly selective NO3RR electrocatalysts: Integrating 2D materials with Nb-doped TiN for sustainable ammonia synthesis

Guoning Feng, Yujie Sun, Ling Ren, Zehui Fang, Xin Chen, Rongjian Sa, Qiaohong Li, Chenghua Sun and Zuju Ma

Separation and Purification Technology, 2025, 361, 131524
DOI: 10.1016/j.seppur.2025.131524

N2 Activation and Reduction on Graphdiyne Supported Single, Double, and Triple boron Atom Catalysts: A First Principles Investigation.

Insha Anis, Seerat Amin, Ghulam Mohammad Rather and Manzoor Ahmad Dar

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202300993

Recent Progress in Computational Design of Single-Atom/Cluster Catalysts for Electrochemical and Solar-Driven N2 Fixation

Sourav Ghoshal, Atish Ghosh, Prodyut Roy, Biswajit Ball, Anup Pramanik and Pranab Sarkar

ACS Catal., 2022, 12, 15541
DOI: 10.1021/acscatal.2c04527

Recent advancements in metal-free nitrides based single-atom catalysts: Nanoarchitectonics and applications

P.A. Aleena, Gurwinder Singh, Devthade Vidyasagar, Prashant Kumar, Muhammad Ibrar Ahmed, Rohan Bahadur, CI Sathish, Davidson Sajan and Ajayan Vinu

Progress in Materials Science, 2025, 153, 101490
DOI: 10.1016/j.pmatsci.2025.101490

Rational modulate the coordination environment of FeMoNx-G electrocatalysts to boost nitrogen reduction reaction activity

Yuwen Cheng, Cuiping Shao and Wenjie Wang

Molecular Catalysis, 2025, 572, 114757
DOI: 10.1016/j.mcat.2024.114757

Efficient surface defect engineering in boron nitride for advanced photocatalytic applications: DFT analysis, strategies, and catalytic performance

Balvinder Kaur, Pardeep Singh, Sonu, Archana Singh, Quyet Van Le, Van-Huy Nguyen, Aftab Aslam Parwaz Khan, Mohammad Asad, Pankaj Raizada and Khalid A. Alzahrani

Journal of Physics and Chemistry of Solids, 2026, 211, 113405
DOI: 10.1016/j.jpcs.2025.113405

Enhancing hydrogen evolution of MoS2 basal planes by combining single-boron catalyst and compressive strain

Zhitao Cui, Wei Du, Chengwei Xiao, Qiaohong Li, Rongjian Sa, Chenghua Sun and Zuju Ma

Front. Phys., 2020, 15
DOI: 10.1007/s11467-020-0980-6

Efficient nitrogen reduction on indium nitride–supported transition-metal single-atom catalysts: mechanistic insights from first-principles analysis

Marwa Tariq and Hsin-Tsung Chen

Applied Surface Science, 2026, 731, 166423
DOI: 10.1016/j.apsusc.2026.166423

Cu-doped fullerene: An efficient single-atom catalyst for CO oxidation under mild conditions

Bingping Liu, Yanli Zhang, Xiuxia Wang and Shihai Yan

Molecular Catalysis, 2023, 535, 112895
DOI: 10.1016/j.mcat.2022.112895

Built-in electric field-assisted W-C3/X-C3 van der Waals heterogeneous single-atom catalysts for enhanced electrocatalytic nitrogen reduction

Xiaojing Liu, Shuaishuai Gao, Zhiwei Wang, Yujie Sun, Guoning Feng, Xin Chen, Rongjian Sa, Qiaohong Li and Zuju Ma

Applied Surface Science, 2023, 619, 156790
DOI: 10.1016/j.apsusc.2023.156790

Efficient nitrite-to-ammonia electroreduction on single Ag sites

Chaofan Qiang, Jiaqi Xiang, Xiang Li, Ruizhi Liang, Zeyi Sun, Ye Tian and Ke Chu

Fuel, 2025, 381, 133388
DOI: 10.1016/j.fuel.2024.133388

Screening of single-atom catalysts of transition metal supported on MoSe2 for high-efficiency nitrogen reduction reaction

Pengfei Hou, Yuhong Huang, Fei Ma, Gangqiang Zhu, Ruhai Du, Xiumei Wei, Jianmin Zhang and Min Wang

Molecular Catalysis, 2023, 537, 112967
DOI: 10.1016/j.mcat.2023.112967

Theoretical Establishment and Screening of an Efficient Catalyst for N2 Electroreduction on Two-Dimensional Transition-Metal Borides (MBenes)

Yi Xiao, Chen Shen and Teng Long

Chem. Mater., 2021, 33, 4023
DOI: 10.1021/acs.chemmater.1c00424

A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2

Jia Wang, Chaozheng He, Jinrong Huo, Ling Fu and Chenxu Zhao

Advcd Theory and Sims, 2021, 4
DOI: 10.1002/adts.202100003

Superior single-atom and single-cluster catalysts towards electrocatalytic nitrogen reduction reactions: a theoretical perspective

Haihong Meng, Yinghe Zhao, Fengyu Li and Zhongfang Chen

J. Mater. Inf., 2025, 5
DOI: 10.20517/jmi.2024.74

Theoretical screening of highly efficient single-atom catalysts for nitrogen reduction based on a defective C3N monolayer

Yibo Chen, Xinyu Zhang, Jiaqian Qin and Riping Liu

International Journal of Hydrogen Energy, 2022, 47, 5292
DOI: 10.1016/j.ijhydene.2021.11.165

Defect density modulation of La2TiO5: An effective method to suppress electron-hole recombination and improve photocatalytic nitrogen fixation

Muyao Song, Lijing Wang, Jiaxin Li, Dewu Sun, Renquan Guan, Hongju Zhai, Xinchun Gao, Xiaohui Li, Zhao Zhao and Zaicheng Sun

Journal of Colloid and Interface Science, 2021, 602, 748
DOI: 10.1016/j.jcis.2021.06.055

“Blocking and rebalance” mechanism-guided design strategies of bimetallic doped 2D α-phosphorus carbide as efficient catalysts for N2 electroreduction

Cheng He, Jianglong Ma, Shen Xi and Wenxue Zhang

Journal of Energy Chemistry, 2024, 97, 68
DOI: 10.1016/j.jechem.2024.05.040

New 2D ternary pentagonal GaNAs monolayer for gas sensing: A density functional theory study

Maryam Sourani and Zahra Khodadadi

Computational Condensed Matter, 2026, 46, e01207
DOI: 10.1016/j.cocom.2026.e01207

Rational Design of Atomic Site Catalysts for Electrocatalytic Nitrogen Reduction Reaction: One Step Closer to Optimum Activity and Selectivity

Yiran Ying, Ke Fan, Jinli Qiao and Haitao Huang

Electrochem. Energy Rev., 2022, 5
DOI: 10.1007/s41918-022-00164-4

Computational Insight into Defective Boron Nitride Supported Double-Atom Catalysts for Electrochemical Nitrogen Reduction

Rong Cao, Jie-Zhen Xia and Qi Wu

Catalysts, 2022, 12, 1404
DOI: 10.3390/catal12111404

Experimental and computational study on removal of nitric oxide using NH2-MIL-125: Revisiting removal mechanism

Jianfu Luan, Jiayou Liu, Xiaoxiang Huang, Zhongchao Tan and Hesheng Yu

Molecular Catalysis, 2024, 554, 113856
DOI: 10.1016/j.mcat.2024.113856

Theoretical screening of double-atom metals anchored on defective boron nitride for N2 reduction

Xin Lian, Xinlin Tang, Haiyue Liao, Wenlong Guo, Yunhuai Zhang and Guangyong Gao

Reac Kinet Mech Cat, 2024, 137, 3241
DOI: 10.1007/s11144-024-02691-1

Surface local strain and diatomic iron doping synergistically promote the plasmonic photoelectrochemical nitrogen reduction reaction

Tairui Wu, Ziwei Ma, Jiazheng Wang, Jianzhang Zhou and Deyin Wu

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0281781

Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

Zhe Chen, Chunli Liu, Licheng Sun and Tao Wang

ACS Catal., 2022, 12, 8936
DOI: 10.1021/acscatal.2c02629

Nitrogen reduction to ammonia triggered by heterobimetallic uranium-group 10 metal complexes of phosphinoaryl oxides: A relativistic DFT study

Raza ullah shah Bacha, Dong-Mei Su and Qing-Jiang Pan

Molecular Catalysis, 2022, 525, 112345
DOI: 10.1016/j.mcat.2022.112345

Tailoring of Three-Atom Metal Cluster Catalysts for Ammonia Synthesis

Shuo Wang, Tingting Zhao and Likai Yan

Catalysts, 2023, 13, 869
DOI: 10.3390/catal13050869

Defective SiC nanotube based single-atom catalysts for electrocatalytic nitrogen fixation with curvature effect

Zhiwei Wang, Shuaishuai Gao, Xiaojing Liu, Xin Chen, Xintao Zhang, Rongjian Sa, Qiaohong Li, Chenghua Sun and Zuju Ma

Molecular Catalysis, 2023, 549, 113519
DOI: 10.1016/j.mcat.2023.113519

Machine learning navigates the journey from single- to dual-atom catalysts: Unlocking the potential of novel g-B9N10 for nitrogen reduction with density functional theory and constant-potential modeling

Zongjin Hu, Yali Lu, Yuling Song, Qingjun Zhou and Qiang Zhang

Electrochimica Acta, 2026, 548, 147921
DOI: 10.1016/j.electacta.2025.147921

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Yanzheng He, Sisi Liu, Mengfan Wang, Haoqing Ji, Lifang Zhang, Qiyang Cheng, Tao Qian and Chenglin Yan

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202208474

Graphitic carbon nitride supported trimeric metal clusters as electrocatalysts for N2 reduction reaction

Wei Pei, Lei Hou, Xueke Yu, Weizhi Xia, Zi Wang, Yongfeng Liu, Si Zhou, Yusong Tu and Jijun Zhao

Journal of Catalysis, 2024, 429, 115232
DOI: 10.1016/j.jcat.2023.115232

Single atom catalysis perspective to reveal N2 and NRR intermediate adsorption properties on non-benzenoid carbon allotrope: A DFT study

A.E. Genç

Inorganic Chemistry Communications, 2025, 178, 114520
DOI: 10.1016/j.inoche.2025.114520

A Perspective on Photocatalytic Synthesis of NH3, Urea, and Amino Acids by Nanomaterials: Progress and Prospects

Biswajit Bhattacharyya, Radwan M. Sarhan, Yan Lu and Andreas Taubert

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400638

DFT calculations for transition metal atoms supported on BN as single-atom electrocatalysts for NH3 synthesis

Pengfei Ma, Jiale Guo, Junhao Zhao, Zhijun Yang, Jinlong Wang and Wei Song

Theor Chem Acc, 2025, 144
DOI: 10.1007/s00214-025-03208-2

Theoretical screening of single transition-metal atoms anchored Janus MoSSe monolayers as efficient electrocatalysts for nitrogen fixation

Jia-Xing Guo, Shao-Yi Wu, Chun-Yu Yao, Rong-Gang Tian and Shun-Ping Shi

Fuel, 2024, 374, 132474
DOI: 10.1016/j.fuel.2024.132474

Ultrafine platinum particles anchored on porous boron nitride enabling excellent stability and activity for oxygen reduction reaction

Qiaoling Li, Lanlan Li, Xiaofei Yu, Xiaoyu Wu, Zhi Xie, Xuewei Wang, Zunming Lu, Xinghua Zhang, Yang Huang and Xiaojing Yang

Chemical Engineering Journal, 2020, 399, 125827
DOI: 10.1016/j.cej.2020.125827

High-throughput screening of highly active and selective single-atom catalysts for ammonia synthesis on WB2 (0 0 1) surface

Yilei Yue, Yibo Chen, Xueqing Zhang, Jiaqian Qin, Xinyu Zhang and Riping Liu

Applied Surface Science, 2022, 606, 154935
DOI: 10.1016/j.apsusc.2022.154935

Single Vanadium Atom Achored on Sulfur-Doped Graphene as an Efficient Electrocatalyst toward the Nitrogen Reduction Reaction: A Computational View

Yue Tang, Yipeng Wang, Xinlu Cheng and Hong Zhang

J. Phys. Chem. C, 2023, 127, 24574
DOI: 10.1021/acs.jpcc.3c06420

A First Principle Study to Understand the Importance of Edge‐exposed and Basal Plane Defective MoS2 Towards Nitrogen Reduction Reaction

Yuan‐Hui Xiao, Xin‐Wei Wu, Lai‐Ke Chen, Zi‐Wei Ma, Jian‐De Lin, Rajkumar Devasenathipathy, De‐Yin Wu and Zhong‐Qun Tian

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202400866

The promising 2D monolayers supported single f-electrons atom (Ce, Th, and U) catalysts in the ammonia synthesis via electrochemical nitrogen reduction reaction

Xiujuan Cheng, Xuying Zhou, Mingyang Shi, Kunyang Cheng, Gang Jiang and Jiguang Du

Applied Physics Letters, 2024, 125
DOI: 10.1063/5.0239532

Electrocatalytic nitrogen reduction performance of Fe-doped C3BN2 monolayers constructed via vacancy engineering: Insights from DFT studies

Xiao-Qian Lin, Xin Zhang, Peng-Bin Pan, Chuan-Fu Sun and Yuan-Gen Yao

International Journal of Hydrogen Energy, 2025, 130, 230
DOI: 10.1016/j.ijhydene.2025.04.336

Alkali-Assisted Hydrothermal Exfoliation and Surfactant-Driven Functionalization of h-BN Nanosheets for Lubrication Enhancement

Sangita Kumari, Ajay Chouhan, Om P. Sharma, Sherif Abdulkader Tawfik, Michelle J. S. Spencer, Suresh K. Bhargava, Sumeet Walia, Anjan Ray and Om P. Khatri

ACS Appl. Nano Mater., 2021, 4, 9143
DOI: 10.1021/acsanm.1c01713

Spin regulation for efficient electrocatalytic N2 reduction over diatomic Fe-Mo catalyst

Shuaishuai Gao, Xiaojing Liu, Zhiwei Wang, Yantong Lu, Rongjian Sa, Qiaohong Li, Chenghua Sun, Xin Chen and Zuju Ma

Journal of Colloid and Interface Science, 2023, 630, 215
DOI: 10.1016/j.jcis.2022.10.099

Confinement effect induced efficient electro-catalytic reduction of dinitrogen in transition metal atom endohedral ultra-thin C4N3 nanotubes

Cai Ning, Xin Tong, Zhaoshun Meng, Ruifeng Lu and Huilong Dong

Applied Surface Science, 2023, 637, 157888
DOI: 10.1016/j.apsusc.2023.157888

Single-metal-atom site with high-spin state embedded in defective BN nanosheet promotes electrocatalytic nitrogen reduction

Cong Fang and Wei An

Nano Res., 2021, 14, 4211
DOI: 10.1007/s12274-021-3373-4

Single TM−N4 Anchored on Topological Defective Graphene for Electrocatalytic Nitrogen Reduction: A DFT Study

Shuxin Kuai, Haozhe Dong, Xuemei Duan, Meiyan Wang and Jingyao Liu

Catalysts, 2025, 15, 1135
DOI: 10.3390/catal15121135

Adsorption Behavior of Environmental Gas Molecules on Pristine and Defective MoSi2N4: Possible Application as Highly Sensitive and Reusable Gas Sensors

Chengwei Xiao, Zuju Ma, Rongjian Sa, Zhitao Cui, Shuaishuai Gao, Wei Du, Xueqin Sun and Qiao-hong Li

ACS Omega, 2022, 7, 8706
DOI: 10.1021/acsomega.1c06860

Single Ni atom embedded Janus WSSe monolayer as a cost-effective electrocatalyst for oxygen evolution reaction

Jia-Xing Guo, Shao-Yi Wu, Gao-Jun Zhang, Qi-Hang Qiu and Tian-Hao Guo

Molecular Catalysis, 2022, 530, 112625
DOI: 10.1016/j.mcat.2022.112625

Recent advances in structural engineering of 2D hexagonal boron nitride electrocatalysts

Madiha Rafiq, Xiaozhen Hu, Zhiliang Ye, Abdul Qayum, Hong Xia, Liangsheng Hu, Fushen Lu and Paul K. Chu

Nano Energy, 2022, 91, 106661
DOI: 10.1016/j.nanoen.2021.106661

First-principles calculations of magnetic and optical properties of (Mn, Mo) co-doped SnSe2

Long Lin, Donglin Pang, Pei Shi, Linlin Su, Zehua Chen and Zhanying Zhang

Phys. Scr., 2022, 97, 085809
DOI: 10.1088/1402-4896/ac790e

Single-atom Ti doping on boron nitride monolayers with different defects as an efficient catalyst for nitrogen fixation

Xuyun Zhang, Keqi Ding, Xiaoting Xu, Yong Wang and Qingxin Kang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 739, 140069
DOI: 10.1016/j.colsurfa.2026.140069

Understanding the hydrogen evolution reaction activity of doped single-atom catalysts on two-dimensional GaPS4 by DFT and machine learning

Tianyun Liu, Xin Zhao, Xuefei Liu, Wenjun Xiao, Zijiang Luo, Wentao Wang, Yuefei Zhang and Jin-Cheng Liu

Journal of Energy Chemistry, 2023, 81, 93
DOI: 10.1016/j.jechem.2023.02.018

Electrocatalyst design strategies for ammonia production via N2 reduction

Ziwei Li, Min Li, Jiachen Yang, Mingyue Liao, Guoqiang Song, Jianxin Cao, Fei Liu, Zhigang Wang, Sibudjing Kawi and Qian Lin

Catalysis Today, 2022, 388-389, 12
DOI: 10.1016/j.cattod.2021.06.008

Adsorption behavior of CO, CO2, H2, H2O, NO, and O2 on pristine and defective 2D monolayer ferromagnetic Fe3GeTe2

Zhitao Cui, Chengwei Xiao, Yaohui Lv, Qiaohong Li, Rongjian Sa and Zuju Ma

Applied Surface Science, 2020, 527, 146894
DOI: 10.1016/j.apsusc.2020.146894

Stabilizing Co, Ni and Cu on the h-BN surface: Using O O bond activation to probe their performance as single atom catalyst

Jagannath Datta and Chiranjib Majumder

Catalysis Today, 2021, 370, 75
DOI: 10.1016/j.cattod.2020.10.021

Coordination Engineering of Heteronuclear Fe−Mo Dual‐Atom Catalyst for Promoted Electrocatalytic Nitrogen Fixation: A DFT Study

Xiaojing Liu, Zhiwei Wang, Guoning Feng, Yujie Sun, Xintao Zhang, Xin Chen, Rongjian Sa, Qiaohong Li, Chenghua Sun and Zuju Ma

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202303148

Theoretical Study on P-coordinated Metal Atoms Embedded in Arsenene for the Conversion of Nitrogen to Ammonia

Ruofei Song, Jian Yang, Mingyuan Wang, Zhenzhen Shi, Xiaopeng Zhu, Xiangzhao Zhang, Minghua He, Guiwu Liu, Guanjun Qiao and Ziwei Xu

ACS Omega, 2021, 6, 8662
DOI: 10.1021/acsomega.1c00581

Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors

Ashakiran Maibam and Sailaja Krishnamurty

Journal of Colloid and Interface Science, 2021, 600, 480
DOI: 10.1016/j.jcis.2021.05.027

Electroreduction of nitrogen to ammonia by single-atom catalysis with synergistic boron-carbon nitrogen nanotubes

Yuxin Zhou, Bo Wei, Haijie Cao, Zexiu An, Mingxue Li, Yanru Huo, Jinchan Jiang, Zhehui Jin, Ju Xie and Maoxia He

Journal of Environmental Chemical Engineering, 2022, 10, 107752
DOI: 10.1016/j.jece.2022.107752

MXene-based 2D/2D Ti3C2/TiO2 heterojunction with spatially separated redox sites for efficient photocatalytic N2 reduction towards NH3

Chi Cao, Jinshuo Li, Linfeng Zhang, Yang Hu, Lin Zhang and Wensheng Yang

Journal of Materials Science & Technology, 2025, 214, 180
DOI: 10.1016/j.jmst.2024.06.038

High Throughput Screening and Effective Optimization Strategy of WO3-Supported Single-Atom Catalysts for Electrocatalytic Nitrogen Reduction Reaction

Wen Gan, Xiaofang Zhang, Qineng Xia, Zhijiao Ji, Yunpeng Xue, Chufu Li, Ming Xu and Guangli He

J. Phys. Chem. C, 2024, 128, 15949
DOI: 10.1021/acs.jpcc.4c04179

First-principles study of TM supported SnSe2 monolayer as an efficient electrocatalyst for NOER

Long Lin, Donglin Pang, Pei Shi, Kun Xie, Linlin Su and Zhanying Zhang

Molecular Catalysis, 2022, 533, 112789
DOI: 10.1016/j.mcat.2022.112789

The novel π–d conjugated TM2B3N3S6 (TM = Mo, Ti and W) monolayers as highly active single-atom catalysts for electrocatalytic synthesis of ammonia

Yongxiu Sun, Wenwu Shi, Yong-Qing Fu, Haijian Yu, Zhiguo Wang and Zhijie Li

Journal of Colloid and Interface Science, 2023, 650, 1
DOI: 10.1016/j.jcis.2023.06.181

Advancing electrochemical nitrogen reduction: Efficacy of two-dimensional SiP layered structures with single-atom transition metal catalysts

Qingyu Li, Weiguo Li, Diwen Liu, Zuju Ma, Yuansong Ye, Yanjie Zhang, Qiang Chen, Zhibing Cheng, Yiting Chen and Rongjian Sa

Journal of Colloid and Interface Science, 2024, 668, 399
DOI: 10.1016/j.jcis.2024.04.115

Nitrogen reduction reaction enhanced by single-atom transition metal catalysts on functionalized graphene: A first-principles study

Thillai Govindaraja Senthamaraikannan and Dong-Hee Lim

International Journal of Hydrogen Energy, 2024, 72, 449
DOI: 10.1016/j.ijhydene.2024.05.408

Co-adsorbate-mediated nitrogen electroreduction on two-dimensional W@BC4N single-atom catalyst: Insight from first-principles

Mingming Liu, Wei An, Yibo Wang, Xugen Shi, Yunyi Li, Ruixian Guo, Enduo Dai and Yong Men

Surfaces and Interfaces, 2024, 52, 104917
DOI: 10.1016/j.surfin.2024.104917

Theoretical screening of group IIIA-VIIA elements doping to promote hydrogen evolution of MoS2 basal plane

Zhitao Cui, Rongjian Sa, Wei Du, Chengwei Xiao, Qiaohong Li and Zuju Ma

Applied Surface Science, 2021, 542, 148535
DOI: 10.1016/j.apsusc.2020.148535

Electrocatalytic reduction of N2 on FeRu dual-atom catalyst anchored in N-doped phosphorene

Shuai Han, Ruofei Song, MingYuan Wang, Qiang Gong, Jianling Xiong and Ziwei Xu

Molecular Catalysis, 2023, 539, 113032
DOI: 10.1016/j.mcat.2023.113032

Mechanistic Insights into the Electrochemical Reduction of CO2 and N2 on the Regulation of a Boron Nitride Defect-Derived Two-Dimensional Catalyst using Density Functional Theory Calculations

Binhao Qin, Yu-Hang Li, Qiao Zhang, Guangxing Yang, Haiyan Wang, Yupeng Zhang and Feng Peng

J. Phys. Chem. Lett., 2021, 12, 7151
DOI: 10.1021/acs.jpclett.1c01920

Enhancing Catalytic Properties of Iron- and Nitrogen-Doped Carbon for Nitrogen Reduction through Structural Distortion: A Density Functional Theory Study

Weitao Shan and Guofeng Wang

J. Phys. Chem. C, 2021, 125, 16004
DOI: 10.1021/acs.jpcc.1c04510