Bing Mei, Waqed H. Hassan, Dheyaa J. Jasim, Anjan Kumar, Chou-Yi Hsu, G.V. Siva Prasad, Bhanu Juneja, Muna Salih Merza, Ibrahim Mahariq and Abdulrahman A. Almehizia

Chemical Engineering Journal, 2025, 511, 162250
DOI: 10.1016/j.cej.2025.162250

Carbon‐Supported Single Metal Site Catalysts for Electrochemical CO2 Reduction to CO and Beyond

Yuanzhi Zhu, Xiaoxuan Yang, Cheng Peng, Cameron Priest, Yi Mei and Gang Wu

Small, 2021, 17
DOI: 10.1002/smll.202005148

Urea Production on Metal‐Free Dual Silicon Doped C9N4 Nanosheet Under Ambient Conditions by Electrocatalysis: A First Principles Study

Supriti Dutta and Swapan K. Pati

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200453

Synergistic interaction of Nb atoms anchored on g-C3N4 and H+ promoting high-efficiency nitrogen reduction reaction

Shaokang Yang, Chaonan Zhang, Dewei Rao and Xiaohong Yan

Chinese Journal of Catalysis, 2022, 43, 1139
DOI: 10.1016/S1872-2067(21)63950-5

TM2−B2 Quadruple Active Sites Supported on a Defective C3N Monolayer as Catalyst for the Electrochemical CO2 Reduction: A Theoretical Perspective

Yao Luo, Zengying Ma, Xueqian Xia, Junwen Zhong, Peng Wu and Yucheng Huang

ChemSusChem, 2023, 16
DOI: 10.1002/cssc.202202209

Leveraging Dual‐Atom Catalysts for Electrocatalysis Revitalization: Exploring the Structure‐Performance Correlation

Man‐Kei Wong, Joel Jie Foo, Jian Yiing Loh and Wee‐Jun Ong

Advanced Energy Materials, 2024, 14
DOI: 10.1002/aenm.202303281

Embedded nickel-metallofullerenes (Nin@C60) as an effective catalyst for controlled C-C coupling of CO

Pengfei Liu, Mingqian Wang, Wanfei Hu, Xiaoying Feng, Xing Gao, Wei Qian, Qiang Wang and Junying Zhang

Molecular Catalysis, 2025, 583, 115242
DOI: 10.1016/j.mcat.2025.115242

Tuning the electrocatalytic CO reduction on bilayer C3N via rotation, translation and metal intercalation

Shuai Han, Jianling Xiong, Qiang Gong, Guiwu Liu, Mingsong Wang, Junlin Liu, Shahid Hussain, Guanjun Qiao and Ziwei Xu

Applied Surface Science, 2023, 608, 155204
DOI: 10.1016/j.apsusc.2022.155204

Molecular engineering of metal cluster-based covalent triazine/heptazine frameworks for boosting photocatalytic water splitting

Cong Wang, Jian Li and Zhong-Min Su

International Journal of Hydrogen Energy, 2025, 179, 151686
DOI: 10.1016/j.ijhydene.2025.151686

Efficient electrochemical reduction of CO to C2 products on the transition metal and boron co-doped black phosphorene

Lingyi Kong, Zhe Chen, Qinghai Cai, Lichang Yin and Jingxiang Zhao

Chinese Chemical Letters, 2022, 33, 2183
DOI: 10.1016/j.cclet.2021.09.010

Quantum-dot-like Bi/Bi2O2CO3 heterostructures via in situ MOF reconstruction toward efficient CO2-to-Formate conversion over a wide potential window

Na Zhang, Huan Yang, Zunqing Wen, Nianbo Zhang, Huiying Sui, Chen Wang, Ao He and Rong Xue

Applied Surface Science, 2025, 703, 163351
DOI: 10.1016/j.apsusc.2025.163351

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction

Stephen E. Weitzner, Sneha A. Akhade, Ajay R. Kashi, Zhen Qi, Aya K. Buckley, Ziyang Huo, Sichao Ma, Monika Biener, Brandon C. Wood, Kendra P. Kuhl, Joel B. Varley and Juergen Biener

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0067700

Atomically embedded asymmetrical dual-metal dimers on N-doped graphene for ultra-efficient nitrogen reduction reaction

Tianwei He, Alain R. Puente Santiago and Aijun Du

Journal of Catalysis, 2020, 388, 77
DOI: 10.1016/j.jcat.2020.05.009

Mechanistic Understanding of the Electrocatalytic Nitrate Reduction Activity of Double-Atom Catalysts

Nadaraj Sathishkumar and Hsin-Tsung Chen

J. Phys. Chem. C, 2023, 127, 994
DOI: 10.1021/acs.jpcc.2c05668

Synergistic N-heterocyclic carbene and C2N integration for efficient and selective metal-free photocatalytic CO reduction to C2H5OH

Wei Liu, Yunhao Xie, Jiasheng Peng, Dian Zheng, Wenming Lu and Jing Xu

Applied Surface Science, 2024, 678, 161122
DOI: 10.1016/j.apsusc.2024.161122

Two-dimensional π-conjugated metal–organic frameworks as highly efficient catalysts for CO2 electroreduction

Cong Wang, Jian Li, Xin Wang and Min Zhang

Applied Surface Science, 2025, 691, 162670
DOI: 10.1016/j.apsusc.2025.162670

Activity–Selectivity Enhancement and Catalytic Trend of CO2 Electroreduction on Metallic Dimers Supported by N-Doped Graphene: A Computational Study

Huong T. D. Bui, Viet Q. Bui, Xiaodong Shao, Ashwani Kumar, Seong-Gon Kim, Hung M. Le, Yoshiyuki Kawazoe and Hyoyoung Lee

J. Phys. Chem. C, 2021, 125, 13176
DOI: 10.1021/acs.jpcc.1c02908

Exploring Spin Dynamics in Diatomic Co2 Catalysts on Graphyne for Enhanced Co Electroreduction

Shuang‐Te Zhao, Wei Zhang, Xue‐long Zhang, Cun‐biao Lin, Wen‐xian Chen and Gui‐lin Zhuang

Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202301016

Two-dimensional metal–organic frameworks with dual active sites for electrochemical CO2 reduction: A computational study

Guanru Xing, Shize Liu and Jing-yao Liu

Separation and Purification Technology, 2025, 361, 131275
DOI: 10.1016/j.seppur.2024.131275

Which Is Better for Hydrogen Evolution on Metal@MoS2 Heterostructures from a Theoretical Perspective: Single Atom or Monolayer?

Ya-Nan Zhu, Xi-Bo Li, Qiao Zhang and Feng Peng

ACS Appl. Mater. Interfaces, 2022, 14, 25592
DOI: 10.1021/acsami.2c06698

Ab Initio Studies of Electrocatalytic CO2 Reduction for Small Cu Cluster Supported on Polar Substrates

Huiru Yang, Wenli Zou, Chunmei Zhang and Aijun Du

ACS Appl. Mater. Interfaces, 2024, 16, 33688
DOI: 10.1021/acsami.4c07445

F-modified Cu/electrolyte interface boosts CO2 electroreduction into C2H4 and C2H5OH products via an alternative C C coupling mechanism

Lihui Ou

Molecular Catalysis, 2025, 570, 114662
DOI: 10.1016/j.mcat.2024.114662

Experimental and Theoretical Advances on Single Atom and Atomic Cluster‐Decorated Low‐Dimensional Platforms towards Superior Electrocatalysts

Tianwei He, Alain R. Puente‐Santiago, Shiyu Xia, Md Ariful Ahsan, Guobao Xu and Rafael Luque

Advanced Energy Materials, 2022, 12
DOI: 10.1002/aenm.202200493

Why Does Single-Atom Photocatalysis Work Better Than Conventional Photocatalysis? A Study on Ultrafast Excited Carrier and Structure Dynamics

Zhe Xu, Yimin Zhang, Ziyu Wang, Daqiang Chen, Peiwei You, Shunfang Li, Haizhong Guo and Sheng Meng

Nano Lett., 2023, 23, 4023
DOI: 10.1021/acs.nanolett.3c00810

Computational design of bimetallic TM2@g-C9N4 electrocatalysts for enhanced CO reduction toward C2 products

Jiajun Wang, Guolin Yi, Shengling Guo, Jianing Wang, Shujuan Li, Ke Xu, Weiyi Wang and Shulai Lei

Chinese Chemical Letters, 2024, 35, 109050
DOI: 10.1016/j.cclet.2023.109050

Enhanced catalytic performance of CoN4 single atom catalysts by engineering the first coordination spheres

Feifei Li, Lujing Zhao, Weizhong Tan, Changmin Shi, Dongchao Wang, Guangliang Cui, Youchun Wang and Hongmei Liu

Electrochimica Acta, 2025, 531, 146463
DOI: 10.1016/j.electacta.2025.146463

Prediction of intrinsic electrocatalytic activity for hydrogen evolution reaction in Ti4X3 (X = C, N)

Hongchao Yang, Yandong Ma, Xingshuai Lv, Baibiao Huang and Ying Dai

Journal of Catalysis, 2020, 387, 12
DOI: 10.1016/j.jcat.2020.04.010

Conversion of Dinitrogen to Ammonia by FeB‑Embedded Graphyne

Wei Song, Zhe Fu, Ling Fu and Chaozheng He

J. Electrochem. Soc., 2021, 168, 066503
DOI: 10.1149/1945-7111/ac030a

Atomically Dispersed Heteronuclear Dual‐Atom Catalysts: A New Rising Star in Atomic Catalysis

Tianwei He, Alain R. Puente Santiago, Youchao Kong, Md Ariful Ahsan, Rafael Luque, Aijun Du and Hui Pan

Small, 2022, 18
DOI: 10.1002/smll.202106091

Heterogeneous N-heterocyclic carbenes: Efficient and selective metal-free electrocatalysts for CO reduction to multi-carbon products

Wei Liu, Yunhao Xie, Zan Tong, Jingchao Sun, Liang Chen and Jing Xu

Journal of CO2 Utilization, 2023, 75, 102566
DOI: 10.1016/j.jcou.2023.102566

CO2 electroreduction by transition metal-embedded two-dimensional C3N: A theoretical study

Jing Zhang, Tongshuai Xu, Di Yuan, Junlong Tian and Dongwei Ma

Journal of CO2 Utilization, 2021, 43, 101367
DOI: 10.1016/j.jcou.2020.101367

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

Exploring precursor effect in in-situ reconstruction of Bi metal organic-frameworks during CO2 electroreduction reaction to tailor formate selectivity towards 100%

Zhida Liu, Qikui Fan, Hang Huo, Fanglei Yao, Xiaoping Gao and Jin Wang

Sci. China Chem., 2024, 67, 2190
DOI: 10.1007/s11426-024-2112-2

Tunable Surface Chemistry in Heterogeneous Bilayer Single‐Atom Catalysts for Electrocatalytic NOx Reduction to Ammonia

Xingshuai Lv, Tong Mou, Jianwei Li, Liangzhi Kou and Thomas Frauenheim

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202201262

Dual Electron Donating Metal‐Boron Reaction Center Boosts Electrocatalytic Urea Synthesis from N2 and CO2

Nuttapon Yodsin, Poobodin Mano, Kaito Takahashi and Supawadee Namuangruk

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400304

Regulating effect on photocatalytic water splitting performance of g-C3N4 via confinement of single atom Pt based on energy band engineering: A first principles investigation

Cheng Yang, Zongyan Zhao and Qingju Liu

Applied Surface Science, 2022, 577, 151916
DOI: 10.1016/j.apsusc.2021.151916

Unlocking the Nitrogen Reduction Electrocatalyst with a Dual-Metal–Boron System: From High-Throughput Screening to Machine Learning

Chen Chen, Yi Liu, Xuefang Yu, Zhongwei Li, Wenzuo Li, Qingzhong Li, Xiaolong Zhang and Bo Xiao

ACS Appl. Mater. Interfaces, 2024, 16, 66149
DOI: 10.1021/acsami.4c15263

Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products

Qiang Li, Yehui Zhang, Li Shi, Mingliang Wu, Yixin Ouyang and Jinlan Wang

InfoMat, 2021, 3, 1285
DOI: 10.1002/inf2.12229

Interlayer-confined-enabled dual-site synergy strategy: A bilayer FeN4 catalyst for enhanced CO2 reduction and C-C coupling

Xinyi Lu, Yanyan Xia, Yihui Bao, Zhencheng Ye, Houyang Chen and Haicai Huang

Chemical Engineering Science, 2025, 314, 121728
DOI: 10.1016/j.ces.2025.121728

Effective CO Migration among Multiabsorbed Sites Achieves the Low-Barrier and High-Selective Conversion to C2 Products on the Ni2B5 Monolayer

Changyan Zhu, Cong Wang, Min Zhang, Huimin Chen, Yun Geng and Zhongmin Su

ACS Appl. Mater. Interfaces, 2021, 13, 3845
DOI: 10.1021/acsami.0c18148

Atomically dispersed non-noble Cu dimer anchored on a novel graphitic carbon nitride as a promising catalyst for the conversion of CO to CH2CH2

Yanan Meng, Shi-Bo Cheng and Zhijian Wu

Applied Surface Science, 2022, 597, 153761
DOI: 10.1016/j.apsusc.2022.153761

Bismuth metal-organic framework for electroreduction of carbon dioxide

Lihua Liu, Kaili Yao, Jiacheng Fu, Yan Huang, Ning Li and Hongyan Liang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022, 633, 127840
DOI: 10.1016/j.colsurfa.2021.127840

Asymmetric Cu-N sites on copper oxide photocathode for photoelectrochemical CO2 reduction towards C2 products

Keke Wang, Yang Liu, Qingmei Wang, Yanfang Zhang, Xuetao Yang, Long Chen, Min Liu, Xiaoqing Qiu, Jie Li and Wenzhang Li

Applied Catalysis B: Environmental, 2022, 316, 121616
DOI: 10.1016/j.apcatb.2022.121616

Immobilized trimeric metal clusters: A family of the smallest catalysts for selective CO2 reduction toward multi-carbon products

Wei Pei, Si Zhou, Jijun Zhao, Xun Xu, Yi Du and Shi Xue Dou

Nano Energy, 2020, 76, 105049
DOI: 10.1016/j.nanoen.2020.105049

Recent Advances in Data‐Driven Design of Dual‐Atom Catalysts

Xinqi Chen, Haiyang Cheng, Ran Shi, Tong Zhou, Tianwei He and Qingju Liu

Adv Funct Materials, 2026, 36
DOI: 10.1002/adfm.202510647

Coordination environment engineering of transition metal doped phthalocyanine single-atom catalysts for carbon dioxide reduction reaction: A DFT study

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

Molecular Catalysis, 2023, 550, 113617
DOI: 10.1016/j.mcat.2023.113617

Density functional theory study of transition metal dual-atom anchored phthalocyanine as high-performance electrocatalysts for carbon dioxide reduction reaction

Zhenzhen Wang, Aling Ma, Zhiyi Liu, Zongpeng Ding, Yushan Pang, Guohong Fan and Hong Xu

Applied Surface Science, 2024, 669, 160532
DOI: 10.1016/j.apsusc.2024.160532