Mohsen Tamtaji, Hanyu Gao, Md Delowar Hossain, Patrick Ryan Galligan, Hoilun Wong, Zhenjing Liu, Hongwei Liu, Yuting Cai, William A. Goddard and Zhengtang Luo

J. Mater. Chem. A, 2022, 10, 15309
DOI: 10.1039/D2TA02039D

Single-atom catalysts for energy conversion

Yinghui Wang, Yingge Zhang, Wenying Yu, Fang Chen, Tianyi Ma and Hongwei Huang

J. Mater. Chem. A, 2023, 11, 2568
DOI: 10.1039/D2TA09024D

Computational screening of MN4 (M = Ti–Cu) based metal organic frameworks for CO2 reduction using the d-band centre as a descriptor

Xin Mao, Cheng Tang, Tianwei He, Dimuthu Wijethunge, Cheng Yan, Zhonghua Zhu and Aijun Du

Nanoscale, 2020, 12, 6188
DOI: 10.1039/C9NR09529B

C2N-graphene supported single-atom catalysts for CO2 electrochemical reduction reaction: mechanistic insight and catalyst screening

Xudong Cui, Wei An, Xiaoyang Liu, Hao Wang, Yong Men and Jinguo Wang

Nanoscale, 2018, 10, 15262
DOI: 10.1039/C8NR04961K

The atomic-level regulation of single-atom site catalysts for the electrochemical CO2 reduction reaction

Qingyun Qu, Shufang Ji, Yuanjun Chen, Dingsheng Wang and Yadong Li

Chem. Sci., 2021, 12, 4201
DOI: 10.1039/D0SC07040H

Axial coordination modification of M–N4single-atom catalysts to regulate the electrocatalytic CO2reduction reaction

Mengbo Ma and Qing Tang

J. Mater. Chem. C, 2022, 10, 15948
DOI: 10.1039/D2TC02467E

Regulating the electronic properties of MoSe2 to improve its CO2 electrocatalytic reduction performance via atomic doping

Jingjing Ye, Dewei Rao and Xiaohong Yan

New J. Chem., 2021, 45, 5350
DOI: 10.1039/D0NJ05993E

Single-atom catalysts on supported silicomolybdic acid for CO2 electroreduction: a DFT prediction

Congcong Zhao, Xiaofang Su, Shuo Wang, Yu Tian, Likai Yan and Zhongmin Su

J. Mater. Chem. A, 2022, 10, 6178
DOI: 10.1039/D1TA08285J

Novel approaches for highly selective, room-temperature gas sensors based on atomically dispersed non-precious metals

Renbing Tian, Shiyan Wang, Xuefeng Hu, Jian-Guo Zheng, Peng Ji, Jun Lin, Jing Zhang, Mingjie Xu, Jun Bao, Shouwei Zuo, Hui Zhang, Wei Zhang, Jinlan Wang and Liandong Yu

J. Mater. Chem. A, 2020, 8, 23784
DOI: 10.1039/D0TA05775D

Metal functionalization of two-dimensional nanomaterials for electrochemical carbon dioxide reduction

Guozhi Wang, Yangbo Ma, Juan Wang, Pengyi Lu, Yunhao Wang and Zhanxi Fan

Nanoscale, 2023, 15, 6456
DOI: 10.1039/D3NR00484H

Dehydrogenation of formic acid catalysed by M-embedded nitrogen-doped graphene (M = Fe, Ru, Os): a DFT study

Thayalaraj Christopher Jeyakumar and Chinnappan Sivasankar

New J. Chem., 2019, 43, 1440
DOI: 10.1039/C8NJ04738C

Transition metal embedded C3N monolayers as promising catalysts for the hydrogen evolution reaction

Yameng Zhao, Dongwei Ma, Jing Zhang, Zhansheng Lu and Yuanxu Wang

Phys. Chem. Chem. Phys., 2019, 21, 20432
DOI: 10.1039/C9CP04267A

Platinum single-atom adsorption on graphene: a density functional theory study

Sasfan Arman Wella, Yuji Hamamoto, Suprijadi Suprijadi, Yoshitada Morikawa and Ikutaro Hamada

Nanoscale Adv., 2019, 1, 1165
DOI: 10.1039/C8NA00236C

Metal-free boron nanosheet as “buffer electron pool” for urea and ethanol synthesis via C–N and C–C coupling

Yongyong Cao, Yuxiao Meng, Yuting Wu, Hongjie Huang, Weichan Zhong, Zhangfeng Shen, Qineng Xia, Yangang Wang and Xi Li

J. Mater. Chem. A, 2022, 10, 23843
DOI: 10.1039/D2TA06739K

A MXene-supported single atom catalyst selectively converts CO2 into methanol and methane

Hasan Al-Mahayni, Rongyu Yuan and Ali Seifitokaldani

RSC Sustainability, 2025, 3, 1729
DOI: 10.1039/D4SU00747F

A theoretical study of the electrochemical reduction of CO2 on cerium dioxide supported palladium single atoms and nanoparticles

Yannv Guo, Haiyan Zhu, He Zhao, Qinfu Zhao, Caihua Zhou, Bingbing Suo, Wenli Zou, Zhenyi Jiang and Yawei Li

Phys. Chem. Chem. Phys., 2021, 23, 26185
DOI: 10.1039/D1CP03835D

From low to high-index facets of noble metal nanocrystals: a way forward to enhance the performance of electrochemical CO2 reduction

Abebe Reda Woldu

Nanoscale, 2020, 12, 8626
DOI: 10.1039/D0NR01412E

Single transition atom-doped antimonene as a highly efficient electrocatalyst for the nitrogen reduction reaction: a DFT study

Xiaopeng Shen, Chao Liu and Qinfang Zhang

Mater. Adv., 2024, 5, 730
DOI: 10.1039/D3MA00917C

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

Emerging nanostructured carbon-based non-precious metal electrocatalysts for selective electrochemical CO2 reduction to CO

Xinyue Wang, Qidong Zhao, Bin Yang, Zhongjian Li, Zheng Bo, Kwok Ho Lam, Nadia Mohd Adli, Lecheng Lei, Zhenhai Wen, Gang Wu and Yang Hou

J. Mater. Chem. A, 2019, 7, 25191
DOI: 10.1039/C9TA09681G

Promising single-atom catalysts for environmental energy material applications: overview and perspectives

Cunzhi Qin, Syama Lenus, Douqin Ma, Tingting Liang, Hemin Zhang, Bin Zhang and Hang Liu

Catal. Sci. Technol., 2025, 15, 4352
DOI: 10.1039/D5CY00565E

Electrochemical CO2 reduction: from nanoclusters to single atom catalysts

Fang Lü, Haihong Bao, Yuying Mi, Yifan Liu, Jiaqiang Sun, Xianyun Peng, Yuan Qiu, Longchao Zhuo, Xijun Liu and Jun Luo

Sustainable Energy Fuels, 2020, 4, 1012
DOI: 10.1039/C9SE00776H

Deciphering the interaction patterns of intermediates on single atom catalysts during electrocatalytic CO2 conversion reactions

Dongfang Li, Xiaobo Zheng, Yufei Zhao, Jinqiang Zhang and Guoxiu Wang

Chem. Soc. Rev., 2026
DOI: 10.1039/D5CS00621J

Scalable and controllable synthesis of atomic metal electrocatalysts assisted by an egg-box in alginate

Lijie Zhang, Tongchao Liu, Ning Chen, Yi Jia, Rongsheng Cai, Wolfgang Theis, Xianfeng Yang, Yanzhi Xia, Dongjiang Yang and Xiangdong Yao

J. Mater. Chem. A, 2018, 6, 18417
DOI: 10.1039/C8TA07469K

Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

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

Catal. Sci. Technol., 2020, 10, 8465
DOI: 10.1039/D0CY01870H

Mechanistic insight into electroreduction of carbon dioxide on FeNx(x= 0–4) embedded graphene

Tingting Zhao, Yu Tian, Yuelin Wang, Likai Yan and Zhongmin Su

Phys. Chem. Chem. Phys., 2019, 21, 23638
DOI: 10.1039/C9CP03370J

Regulating the frontier orbital of iron phthalocyanine with nitrogen doped carbon nanosheets for improving oxygen reduction activity

Xilin Zhang, Rui Zheng, Qingfang Chang, Zhongjun Ma and Zongxian Yang

Nanoscale, 2024, 16, 8036
DOI: 10.1039/D4NR00377B

Extrinsic and intrinsic factors for electrochemical reduction of carbon dioxide on heterogeneous metal electrocatalysts

Mulatu Kassie Birhanu, Begüm Ünveroğlu Abdioglu and Ahmet Uçar

Catal. Sci. Technol., 2025, 15, 262
DOI: 10.1039/D4CY01091D

Single metal atoms regulated flexibly by a 2D InSe substrate for CO2 reduction electrocatalysts

Chen-Xu Zhao, Guo-Xu Zhang, Wang Gao and Qing Jiang

J. Mater. Chem. A, 2019, 7, 8210
DOI: 10.1039/C9TA00627C

Mechanistic understanding and design of non-noble metal-based single-atom catalysts supported on two-dimensional materials for CO2 electroreduction

Ya Huang, Faisal Rehman, Mohsen Tamtaji, Xuning Li, Yanqiang Huang, Tao Zhang and Zhengtang Luo

J. Mater. Chem. A, 2022, 10, 5813
DOI: 10.1039/D1TA08337F

Metal chalcogenide-associated catalysts enabling CO2 electroreduction to produce low-carbon fuels for energy storage and emission reduction: catalyst structure, morphology, performance, and mechanism

Xiaolin Shao, Xurui Zhang, Yuyu Liu, Jinli Qiao, Xiao-Dong Zhou, Nengneng Xu, Jamie L. Malcombe, Jin Yi and Jiujun Zhang

J. Mater. Chem. A, 2021, 9, 2526
DOI: 10.1039/D0TA09232K

Boosting the catalytic performance of metalloporphyrin-based covalent organic frameworks via coordination engineering for CO2 and O2 reduction

Zhixin Ren, Ke Gong, Bo Zhao, Shi-Lu Chen and Jing Xie

Mater. Chem. Front., 2024, 8, 1958
DOI: 10.1039/D3QM01315D

Selective single-atom electrocatalysts: a review with a focus on metal-doped covalent triazine frameworks

Kazuhide Kamiya

Chem. Sci., 2020, 11, 8339
DOI: 10.1039/D0SC03328F

CO2 electro-reduction reaction via a two-dimensional TM@TAP single-atom catalyst

Xiaolin Wang, Qing Zhang, Shenghai Zhang, Mengyu Wen and Shaowei Jin

RSC Adv., 2023, 13, 35231
DOI: 10.1039/D3RA06989C

Enhancing the electrocatalytic performance of SnX2 (X = S and Se) monolayers for CO2 reduction to HCOOH via transition metal atom adsorption: a theoretical investigation

Feifei Xia, Qing Xu, Fengli Yang, Li Shu and Yingpin Wen

RSC Adv., 2023, 13, 33114
DOI: 10.1039/D3RA06692D

Substrate strain engineering: an efficient strategy to enhance the catalytic activity of SACs on waved graphene for e-NRR

Di Liu, Haoqiang Ai, Wan Tong Lou, Feifei Li, Kin Ho Lo, Shuangpeng Wang and Hui Pan

Sustainable Energy Fuels, 2020, 4, 3773
DOI: 10.1039/D0SE00518E

Enabling multifunctional electrocatalysts by modifying the basal plane of unifunctional 1T′-MoS2 with anchored transition metal single atoms

Yuanyuan Wang, Mengru Wang, Zhansheng Lu, Dongwei Ma and Yu Jia

Nanoscale, 2021, 13, 13390
DOI: 10.1039/D1NR02251B

Theoretical study of two-dimensional bis(iminothiolato)metal monolayers as promising electrocatalysts for carbon dioxide reduction

Guanru Xing, Lin Cheng, Kai Li, Yan Gao, Hao Tang, Ying Wang and Zhijian Wu

New J. Chem., 2020, 44, 12299
DOI: 10.1039/D0NJ02513E

Advancements in computational approaches for rapid metal site discovery in carbon-based materials for electrocatalysis

Somayeh Faraji, Zhiyu Wang, Paola Lopez-Rivera and Mingjie Liu

Energy Adv., 2023, 2, 1781
DOI: 10.1039/D3YA00321C

Immobilized triatomic CuB2 clusters on 2D carbon nitride: highly selective conversion of CO to ethanol at low potentials

Zhichao Hao, Li-Juan Ma, Yaguang Guo, Jianfeng Jia and Hai-Shun Wu

Phys. Chem. Chem. Phys., 2023, 25, 11501
DOI: 10.1039/D3CP00158J

The synthesis of atomic Fe embedded in bamboo-CNTs grown on graphene as a superior CO2 electrocatalyst

Huinian Zhang, Jie Wang, Zheng Zhao, Huifang Zhao, Miao Cheng, Anni Li, Congwei Wang, Junying Wang and Junzhong Wang

Green Chem., 2018, 20, 3521
DOI: 10.1039/C8GC01466C

Site specific descriptors for oxygen evolution reaction activity on single atom catalysts using QMML

Erakulan E. Siddharthan, Sourav Ghosh and Ranjit Thapa

J. Mater. Chem. A, 2024, 12, 19176
DOI: 10.1039/D4TA02610A

A polyoxometalate cluster-based single-atom catalyst for NH3 synthesis via an enzymatic mechanism

Shamraiz Hussain Talib, Xiaohu Yu, Zhansheng Lu, Khalil Ahmad, Tongtong Yang, Hai Xiao and Jun Li

J. Mater. Chem. A, 2022, 10, 6165
DOI: 10.1039/D1TA07903D

Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalysts

Yunji Han, Mihyeon Jo, Hyung-Kyu Lim and Sangheon Lee

J. Mater. Chem. A, 2024, 12, 27443
DOI: 10.1039/D4TA04256E

Ligand environment engineering of nickel single atomic sites for efficient electrochemical carbon dioxide reduction reaction

Min Sung Kim, Adyasa Priyadarsini, Ju-Hyeon Lee, Jin-Gyu Bae, Jeong Yeon Heo, Hyeon Jeong Lee, Shyam Kattel and Ji Hoon Lee

J. Mater. Chem. A, 2025, 13, 3834
DOI: 10.1039/D4TA06720G

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2

Minttu M. Kauppinen, Marko M. Melander and Karoliina Honkala

Catal. Sci. Technol., 2020, 10, 5847
DOI: 10.1039/D0CY00413H

Coordination environment dominated catalytic selectivity of photocatalytic hydrogen and oxygen reduction over switchable gallium and nitrogen active sites

Chunqiang Zhuang, Weiming Li, Yuan Chang, Shijie Li, Yihong Zhang, Yuanli Li, Junfeng Gao, Ge Chen and Zhenhui Kang

J. Mater. Chem. A, 2024, 12, 5711
DOI: 10.1039/D3TA07951A

Tailoring single-metal atom catalysts: a strategic defect engineering approach for electrochemical reduction reactions

Nitin Goyal, Fei Li and Yi-bo Hu

J. Mater. Chem. A, 2024, 12, 19685
DOI: 10.1039/D4TA02110J

Why heterogeneous single-atom catalysts preferentially produce CO in the electrochemical CO2 reduction reaction

Yu Wang, Tianyang Liu and Yafei Li

Chem. Sci., 2022, 13, 6366
DOI: 10.1039/D2SC01593E

Metallic single-atoms confined in carbon nanomaterials for the electrocatalysis of oxygen reduction, oxygen evolution, and hydrogen evolution reactions

Mohd. Khalid, Prerna A. Bhardwaj, Ana M. B. Honorato and Hamilton Varela

Catal. Sci. Technol., 2020, 10, 6420
DOI: 10.1039/D0CY01408G

Electrochemical CO2 reduction on graphdiyne: a DFT study

Tianfu Liu, Qi Wang, Guoxiong Wang and Xinhe Bao

Green Chem., 2021, 23, 1212
DOI: 10.1039/D0GC03742G

Heteroatom-doped C3N as a promising metal-free catalyst for a high-efficiency carbon dioxide reduction reaction

Tingting Zhao, Yu Tian, Likai Yan and Zhongmin Su

New J. Chem., 2020, 44, 11824
DOI: 10.1039/D0NJ02318C

Breaking scaling relations for efficient CO2 electrochemical reduction through dual-atom catalysts

Yixin Ouyang, Li Shi, Xiaowan Bai, Qiang Li and Jinlan Wang

Chem. Sci., 2020, 11, 1807
DOI: 10.1039/C9SC05236D

Boosting photo-assisted efficient electrochemical CO2 reduction reaction on transition metal single-atom catalysts supported on the C6N6 nanosheet

Supriti Dutta and Swapan K. Pati

Phys. Chem. Chem. Phys., 2023, 25, 15788
DOI: 10.1039/D3CP00933E

Theoretical insights into CO2 reduction reaction on a CuPc/graphene single-atomic catalyst

Zhiguo Yan, Pin Xia, Ling Huang, Haiquan Xu, Heqing Fu and Yang Xiao

New J. Chem., 2022, 46, 1353
DOI: 10.1039/D1NJ05713H

A first-principles study of electro-catalytic reduction of CO2 on transition metal-doped stanene

Sudatta Giri, Satyesh K. Yadav and Debolina Misra

Phys. Chem. Chem. Phys., 2024, 26, 4579
DOI: 10.1039/D3CP04841A

Synergistically enhanced single-atomic site catalysts for clean energy conversion

Fa Yang and Weilin Xu

J. Mater. Chem. A, 2022, 10, 5673
DOI: 10.1039/D1TA08561A

Selective and high-rate CO2 electroreduction by metal-doped covalent triazine frameworks: a computational and experimental hybrid approach

Shintaro Kato, Takuya Hashimoto, Kazuyuki Iwase, Takashi Harada, Shuji Nakanishi and Kazuhide Kamiya

Chem. Sci., 2023, 14, 613
DOI: 10.1039/D2SC03754H

Visible/infrared light-driven high-efficiency CO2conversion into ethane based on a B–Co synergistic catalyst

Lei Li, Haoran Guo, Ge Yao, Chenhui Hu, Chunhong Liu, Ziqi Tian, Baihai Li, Qiuju Zhang and Liang Chen

J. Mater. Chem. A, 2020, 8, 22327
DOI: 10.1039/D0TA05821A

Fe single-atom catalysts supported on N-enriched carbon promote the liquid phase electro-reduction of carbon dioxide to formic acid

Gema Martinez, Stefan Delgado, Ainhoa Madrid, Sergio Díaz-Coello, Ekaterina Pakrieva, María del Carmen Arévalo, Elena Pastor, Jose L. Hueso and Jesus Santamaria

Chem. Commun., 2026, 62, 2957
DOI: 10.1039/D5CC05420F

Recent advances in single atom catalysts for the electrochemical carbon dioxide reduction reaction

Jincheng Zhang, Weizheng Cai, Fang Xin Hu, Hongbin Yang and Bin Liu

Chem. Sci., 2021, 12, 6800
DOI: 10.1039/D1SC01375K

2D MOF induced accessible and exclusive Co single sites for an efficient O-silylation of alcohols with silanes

Xin Wang, Peng Li, Zhijun Li, Wenxing Chen, Huang Zhou, Yafei Zhao, Xiaoqian Wang, Lirong Zheng, Juncai Dong, Yue Lin, Xusheng Zheng, Wensheng Yan, Jian Yang, Zhengkun Yang, Yunteng Qu, Tongwei Yuan, Yuen Wu and Yadong Li

Chem. Commun., 2019, 55, 6563
DOI: 10.1039/C9CC01717H

Atomically dispersed asymmetric Cu–B pair on 2D carbon nitride synergistically boosts the conversion of CO into C2 products

Tianwei He, Karsten Reuter and Aijun Du

J. Mater. Chem. A, 2020, 8, 599
DOI: 10.1039/C9TA12090D

Theoretical insights into single-atom catalysts

Lulu Li, Xin Chang, Xiaoyun Lin, Zhi-Jian Zhao and Jinlong Gong

Chem. Soc. Rev., 2020, 49, 8156
DOI: 10.1039/D0CS00795A

A rational study on the geometric and electronic properties of single-atom catalysts for enhanced catalytic performance

Qi Xue, Yi Xie, Simson Wu, Tai-Sing Wu, Yun-Liang Soo, Sarah Day, Chiu C. Tang, Ho W. Man, Sha T. Yuen, Kwok-yin Wong, Ying Wang, Benedict T. W. Lo and Shik C. E. Tsang

Nanoscale, 2020, 12, 23206
DOI: 10.1039/D0NR06006B

Tuning the catalytic activity of a single Mo atom supported on graphene for nitrogen reduction via Se atom doping

Hong Yu Zhou, Jian Chen Li, Zi Wen and Qing Jiang

Phys. Chem. Chem. Phys., 2019, 21, 14583
DOI: 10.1039/C9CP02733E

Atomically dispersed Cu and Fe on N-doped carbon materials for CO2electroreduction: insight into the curvature effect on activity and selectivity

Yue Zhang, Lei Fang and Zexing Cao

RSC Adv., 2020, 10, 43075
DOI: 10.1039/D0RA08857A

Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates

Zheng-yang Gao, Wei-jie Yang, Xun-lei Ding, Gang Lv and Wei-ping Yan

Phys. Chem. Chem. Phys., 2018, 20, 7333
DOI: 10.1039/C7CP08301G

Design of bimetallic atomic catalysts for CO2 reduction based on an effective descriptor

Xin Guan, Wang Gao and Qing Jiang

J. Mater. Chem. A, 2021, 9, 4770
DOI: 10.1039/D0TA11012D

CO2electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational study

Zhongxu Wang, Jingxiang Zhao and Qinghai Cai

Phys. Chem. Chem. Phys., 2017, 19, 23113
DOI: 10.1039/C7CP04299J

Single-atom-based catalysts for photoelectrocatalysis: challenges and opportunities

Dong Liu, Xueying Wan, Tingting Kong, Weiwei Han and Yujie Xiong

J. Mater. Chem. A, 2022, 10, 5878
DOI: 10.1039/D1TA08252C

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

Computational insights into selective CO2 hydrogenation to CH3OH catalysed by ZnO based nanocages

Shyama Charan Mandal and Biswarup Pathak

Mater. Adv., 2020, 1, 2300
DOI: 10.1039/D0MA00208A

Trapped copper in [6]cycloparaphenylene: a fully-exposed Cu7single cluster for highly active and selective CO electro-reduction

Yi-Qing Liu, Zi-Yang Qiu, Xiang Zhao, Wei-Wei Wang and Jing-Shuang Dang

J. Mater. Chem. A, 2021, 9, 25922
DOI: 10.1039/D1TA06688A

Covalent organic and metal organic frameworks based single atom catalysts for valorisation of CO2 to value added chemicals

Sowjanya Vallem, Malayil Gopalan Sibi, Rahul Patil, Vishakha Goyal, A. Giridhar Babu, EA. Lohith, K. Keerthi, Muhammad Umer, N. V. V. Jyothi, Matthias Vandichel, Daniel Ioan Stroe, Subhasmita Ray, Mani Balamurugan, Aristides Bakandritsos, Sada Venkateswarlu, Rajenahally V. Jagadeesh and Radek Zboril

Energy Environ. Sci., 2025, 18, 9632
DOI: 10.1039/D5EE02702K

Ultrathin 2D nickel zeolitic imidazolate framework nanosheets for electrocatalytic reduction of CO2

Jian-Xiang Wu, Wei-Wen Yuan, Ming Xu and Zhi-Yuan Gu

Chem. Commun., 2019, 55, 11634
DOI: 10.1039/C9CC05487A

Electrocatalysis for CO2conversion: from fundamentals to value-added products

Genxiang Wang, Junxiang Chen, Yichun Ding, Pingwei Cai, Luocai Yi, Yan Li, Chaoyang Tu, Yang Hou, Zhenhai Wen and Liming Dai

Chem. Soc. Rev., 2021, 50, 4993
DOI: 10.1039/D0CS00071J

Emerging materials for electrochemical CO2reduction: progress and optimization strategies of carbon-based single-atom catalysts

Guangfei Qu, Kunling Wei, Keheng Pan, Jin Qin, Jiaxin Lv, Junyan Li and Ping Ning

Nanoscale, 2023, 15, 3666
DOI: 10.1039/D2NR06190B

Theoretical exploration on the activity of copper single-atom catalysts for electrocatalytic reduction of CO2

Junyong Min, Lei Liu, Fengjuan Chen, Xuekun Jin, Tianjiao Yuan and Xiaoqian Yao

J. Mater. Chem. A, 2023, 11, 7735
DOI: 10.1039/D2TA09599H

The rational design of single-atom catalysts for electrochemical ammonia synthesis via a descriptor-based approach

Jun Long, Xiaoyan Fu and Jianping Xiao

J. Mater. Chem. A, 2020, 8, 17078
DOI: 10.1039/D0TA05943A

Single atom electrocatalysts supported on graphene or graphene-like carbons

Huilong Fei, Juncai Dong, Dongliang Chen, Tiandou Hu, Xidong Duan, Imran Shakir, Yu Huang and Xiangfeng Duan

Chem. Soc. Rev., 2019, 48, 5207
DOI: 10.1039/C9CS00422J

Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions

Lei Li, Baihai Li, Haoran Guo, Yanle Li, Chenghua Sun, Ziqi Tian and Liang Chen

Nanoscale, 2020, 12, 15880
DOI: 10.1039/D0NR03632C

Recent advances of single-atom catalysts in CO2 conversion

Shunwu Wang, Ligang Wang, Dingsheng Wang and Yadong Li

Energy Environ. Sci., 2023, 16, 2759
DOI: 10.1039/D3EE00037K

Computational screening of M1/PW12O40 single-atom electrocatalysts for water splitting and oxygen reduction reactions

Shamraiz Hussain Talib, Babar Ali, Sharmarke Mohamed, Xue-Lian Jiang, Khalil Ahmad, Ahsanulhaq Qurashi and Jun Li

J. Mater. Chem. A, 2023, 11, 16334
DOI: 10.1039/D3TA02468G

A mechanistic study of B36-supported atomic Au promoted CO2 electroreduction to formic acid

Wen-Ying Li, Xiang Zhao and Jing-Shuang Dang

J. Mater. Chem. A, 2019, 7, 13935
DOI: 10.1039/C9TA03983J

Electrochemical reduction of CO2 on graphene supported transition metals – towards single atom catalysts

Haiying He and Yesukhei Jagvaral

Phys. Chem. Chem. Phys., 2017, 19, 11436
DOI: 10.1039/C7CP00915A

Revealing well-defined cluster-supported bi-atom catalysts for enhanced CO2 electroreduction: a theoretical investigation

Huong T. D. Bui, Viet Q. Bui, Seong-Gon Kim, Yoshiyuki Kawazoe and Hyoyoung Lee

Phys. Chem. Chem. Phys., 2021, 23, 25143
DOI: 10.1039/D1CP03854K

Designing the electronic and geometric structures of single-atom and nanocluster catalysts

Tianxiang Chen, Lin Ye and Tsz Woon Benedict Lo

J. Mater. Chem. A, 2021, 9, 18773
DOI: 10.1039/D1TA02723A

Nanocluster and single-atom catalysts for thermocatalytic conversion of CO and CO2

Francis Doherty, Hui Wang, Ming Yang and Bryan R. Goldsmith

Catal. Sci. Technol., 2020, 10, 5772
DOI: 10.1039/D0CY01316A

Understanding electro-catalysis by using density functional theory

Z. W. Chen, L. X. Chen, Z. Wen and Q. Jiang

Phys. Chem. Chem. Phys., 2019, 21, 23782
DOI: 10.1039/C9CP04430B

Recent advances in tuning the electronic structures of atomically dispersed M–N–C materials for efficient gas-involving electrocatalysis

Dekang Huang, Yanzhu Luo, Shu Li, Li Liao, Yunxiang Li, Hao Chen and Jinhua Ye

Mater. Horiz., 2020, 7, 970
DOI: 10.1039/C9MH01819K

Metal-free electrocatalyst for reducing nitrogen to ammonia using a Lewis acid pair

Li Shi, Qiang Li, Chongyi Ling, Yehui Zhang, Yixin Ouyang, Xiaowan Bai and Jinlan Wang

J. Mater. Chem. A, 2019, 7, 4865
DOI: 10.1039/C8TA11025E

MOF electrocatalysts in CO2 conversion: critical analysis of research trends, challenges and prospects

Oriyomi Ogunbanjo, Paramaconi Rodríguez and Paul Anderson

Mater. Chem. Front., 2025, 9, 1650
DOI: 10.1039/D4QM01060D

Unravelling the electrochemical mechanisms for nitrogen fixation on single transition metal atoms embedded in defective graphitic carbon nitride

Xingzhu Chen, Xiujian Zhao, Zhouzhou Kong, Wee-Jun Ong and Neng Li

J. Mater. Chem. A, 2018, 6, 21941
DOI: 10.1039/C8TA06497K

Transition-metal single atoms embedded into defective BC3as efficient electrocatalysts for oxygen evolution and reduction reactions

Yanan Zhou, Guoping Gao, Wei Chu and Lin-Wang Wang

Nanoscale, 2021, 13, 1331
DOI: 10.1039/D0NR07580A

Support-based modulation strategies in single-atom catalysts for electrochemical CO2 reduction: graphene and conjugated macrocyclic complexes

Zhanzhao Fu, Mingliang Wu, Yipeng Zhou, Zhiyang Lyu, Yixin Ouyang, Qiang Li and Jinlan Wang

J. Mater. Chem. A, 2022, 10, 5699
DOI: 10.1039/D1TA09069K

CO adsorption on metal doped 2D InSe: Mechanism and application

Chenxu Zhao, Wang Gao and Qing Jiang

Progress in Natural Science: Materials International, 2019, 29, 305
DOI: 10.1016/j.pnsc.2019.03.006

Single-Atom catalysts supported by nanographene networks for efficient CO2 electroreduction: A first-principles study

Zhilong Wang, Hazem Abdelsalam, Nahed H. Teleb, Omar H. Abd-Elkader, Mahmoud A.S. Sakr, Yushen Liu and Qinfang Zhang

Surfaces and Interfaces, 2024, 55, 105462
DOI: 10.1016/j.surfin.2024.105462

Enhanced electrochemical reduction of carbon dioxide to formate with in-situ grown indium-based catalysts in an aqueous electrolyte

Kaiwen Mou, Zhipeng Chen, Shunyu Yao and Licheng Liu

Electrochimica Acta, 2018, 289, 65
DOI: 10.1016/j.electacta.2018.09.026

Boosting Fe Atom Density and Forming Fe(IV) via Fe–N5 Generation in the Catalyst for H2O2-Based Fenton Reaction

Jiaru Li, Qiang Le and Zhaodong Nan

Langmuir, 2025, 41, 21728
DOI: 10.1021/acs.langmuir.5c02751

Controlling the electronic structure of Fe-MOF electrocatalyst for enhanced water splitting and urea oxidation: A plasma-assisted approach

Yanqiu Xu, Ran Wang, Chao Feng, Xiao Zhang, Nana Wang, Qiang Zhang, Meng Xie, Yanchao Xu, Yang Jiao and Jianrong Chen

Journal of Colloid and Interface Science, 2023, 650, 1290
DOI: 10.1016/j.jcis.2023.07.034

Single-Atom Catalysts Designed and Prepared by the Atomic Layer Deposition Technique

Javier Fonseca and Junling Lu

ACS Catal., 2021, 11, 7018
DOI: 10.1021/acscatal.1c01200

Advancements and Perspective of Environmentally Sustainable Technologies for Electrochemical Selective Conversion of CO 2 to Methanol

Allwin Sudhakaran, Chob Singh, Hemavathi M. Aaradhya, Ankush Biradar, Akshaya K. Samal, Nitin K. Chaudhari and Arvind H. Jadhav

Catalysis Reviews, 2025, 67, 845
DOI: 10.1080/01614940.2024.2340582

Electrochemical CO2 Reduction via Low-Valent Nickel Single-Atom Catalyst

Jingguang G. Chen

Joule, 2018, 2, 587
DOI: 10.1016/j.joule.2018.03.018

Prediction of holey graphyne-supported single atom catalyst for nitrogen reduction reaction by interpretable machine learning and first-principles calculations

Dian Zheng, Fei Deng, Jing Xu and Wei Liu

Surfaces and Interfaces, 2024, 55, 105401
DOI: 10.1016/j.surfin.2024.105401

A Machine Learning Model on Simple Features for CO2 Reduction Electrocatalysts

An Chen, Xu Zhang, Letian Chen, Sai Yao and Zhen Zhou

J. Phys. Chem. C, 2020, 124, 22471
DOI: 10.1021/acs.jpcc.0c05964

Polymer-encapsulated metal complex catalysts: An emerging and efficient platform for electrochemical CO2 reduction

Yingshuo Liu, Shuaishuai Lyu, Fuli Wen, Weixuan Nie and Shuqing Wang

Journal of Materials Science & Technology, 2024, 172, 33
DOI: 10.1016/j.jmst.2023.08.002

Mechanisms of catalytic electrochemical reactions of oxygen reduction (ORR) and carbon dioxide reduction (CO₂RR)

A. V. Kuzmin and B. A. Shainyan

RUSS CHEM REV, 2023, 92, RCR5085
DOI: 10.59761/RCR5085

Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study

Francisxavier Paularokiadoss, Chinnappan Adaikalaraj, Mariyan Sebastian Marianathan, Gaspar Anand, Sundaram Periyasamy, Thayalaraj Christopher Jeyakumar, Miguel Reina and Christian A. Celaya

Computational and Theoretical Chemistry, 2022, 1217, 113903
DOI: 10.1016/j.comptc.2022.113903

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions: Experimental Realization

Subramanian Nellaiappan, Nirmal Kumar Katiyar, Ritesh Kumar, Arko Parui, Kirtiman Deo Malviya, K. G. Pradeep, Abhishek K. Singh, Sudhanshu Sharma, Chandra Sekhar Tiwary and Krishanu Biswas

ACS Catal., 2020, 10, 3658
DOI: 10.1021/acscatal.9b04302

Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO2 Reduction to Hydrocarbon/Alcohol

Yan Jiao, Yao Zheng, Ping Chen, Mietek Jaroniec and Shi-Zhang Qiao

J. Am. Chem. Soc., 2017, 139, 18093
DOI: 10.1021/jacs.7b10817

Heterogeneous Single‐Atom Catalysts for Electrochemical CO2 Reduction Reaction

Minhan Li, Haifeng Wang, Wei Luo, Peter C. Sherrell, Jun Chen and Jianping Yang

Advanced Materials, 2020, 32
DOI: 10.1002/adma.202001848

Computational design of spatially confined triatomic catalysts for nitrogen reduction reaction

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

J Mater Inf, 2023, 3
DOI: 10.20517/jmi.2023.35

Recent Advances in CO2 Reduction Reaction to Value-added C1 Products by Single-atom Catalysts

Boyang Li, Honghui Ou, Shenghua Chen, Ya-Qiong Su and Dingsheng Wang

Chem. Res. Chin. Univ., 2023, 39, 527
DOI: 10.1007/s40242-023-3001-9

Size‐Dependent Activity and Selectivity of Atomic‐Level Copper Nanoclusters during CO/CO2 Electroreduction

Weifeng Rong, Haiyuan Zou, Wenjie Zang, Shibo Xi, Shuting Wei, Baihua Long, Junhui Hu, Yongfei Ji and Lele Duan

Angewandte Chemie, 2021, 133, 470
DOI: 10.1002/ange.202011836

Single-Atom Catalysts across the Periodic Table

Selina K. Kaiser, Zupeng Chen, Dario Faust Akl, Sharon Mitchell and Javier Pérez-Ramírez

Chem. Rev., 2020, 120, 11703
DOI: 10.1021/acs.chemrev.0c00576

Recent Advances in Sustainable Single‐Atom Catalysts from Biomass and Solid Waste: Design, Synthesis and Applications

Hongzhe He, Yuhang Qiu, Ruoqun Zhang, Sasha Yang, Jingwei Wang, Jianglong Yu, Lian Zhang, Ning Chen and Baiqian Dai

Advanced Science, 2026, 13
DOI: 10.1002/advs.202524310

Unveiling Double Layer Effects in Electrocatalytic CO2 Reduction

Jikai Sun and Jianzhong Wu

J. Phys. Chem. C, 2025, 129, 8946
DOI: 10.1021/acs.jpcc.5c02134

Advances in dual-atom catalysts for the electroreduction of carbon dioxide

Xiaodong Chen, Jing Hu, Jinglin Liu, Ping Hai and Jingqi Guan

Chemical Engineering Journal, 2025, 522, 167504
DOI: 10.1016/j.cej.2025.167504

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies

Yuji Hamamoto, Sasfan Arman Wella, Kouji Inagaki, Frank Abild-Pedersen, Thomas Bligaard, Ikutaro Hamada and Yoshitada Morikawa

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.075408

Recent Progresses in Two‐Dimensional Carbon‐Metal Composites for Catalysis Applications

Yongjie Zhang, Kah‐Meng Yam, Hao Wang, Na Guo and Chun Zhang

WIREs Comput Mol Sci, 2025, 15
DOI: 10.1002/wcms.70014

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

Electrochemical reduction of carbon dioxide on the two–dimensional M3(Hexaiminotriphenylene)2 sheet: A computational study

Yu Tian, Yuelin Wang, Likai Yan, Jingxiang Zhao and Zhongmin Su

Applied Surface Science, 2019, 467-468, 98
DOI: 10.1016/j.apsusc.2018.10.131

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

CO2 Reduction on Metal- and Nitrogen-Codoped Graphene: Balancing Activity and Selectivity via Coordination Engineering

Xilin Zhang, Weichao Wang and Zongxian Yang

ACS Sustainable Chem. Eng., 2020, 8, 6134
DOI: 10.1021/acssuschemeng.0c01923

Engineering Local Coordination Environments of Atomically Dispersed and Heteroatom‐Coordinated Single Metal Site Electrocatalysts for Clean Energy‐Conversion

Yuanzhi Zhu, Joshua Sokolowski, Xiancheng Song, Yanghua He, Yi Mei and Gang Wu

Advanced Energy Materials, 2020, 10
DOI: 10.1002/aenm.201902844

Theoretical Study of Novel Two-Dimensional Conductive Metal–Organic Frameworks TM3(HAT)2 as Promising Electrocatalysts for CO2 Reduction

Yang Zheng, Yanan Zhou, Wenhua Zhang and Jinlong Yang

J. Phys. Chem. C, 2025, 129, 18869
DOI: 10.1021/acs.jpcc.5c03826

Optimizing the Electrocatalytic Selectivity of Carbon Dioxide Reduction Reaction by Regulating the Electronic Structure of Single‐Atom M‐N‐C Materials

Tianmi Tang, Zhenlu Wang and Jingqi Guan

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202111504

Electrochemical Synthesis of Ammonia from Nitrogen Under Mild Conditions: Current Status and Challenges

Yao Yao, Jing Wang, Usman Bin Shahid, Meng Gu, Haijiang Wang, Hui Li and Minhua Shao

Electrochem. Energ. Rev., 2020, 3, 239
DOI: 10.1007/s41918-019-00061-3

Characterizing the performance of a single atom fluid

Yunsong Yu, Chen Zhang, Jingfeng Zhang, Chenyang Zhou, Zaoxiao Zhang and Geoff G.X. Wang

Journal of Molecular Liquids, 2021, 341, 117379
DOI: 10.1016/j.molliq.2021.117379

Transforming Energy with Single-Atom Catalysts

Shipeng Ding, Max J. Hülsey, Javier Pérez-Ramírez and Ning Yan

Joule, 2019, 3, 2897
DOI: 10.1016/j.joule.2019.09.015

TM@MoSSe (TM = Ni, Fe) as novel electrocatalysts for reduction of CO2to CO: A DFT study

Yu-Pu He, Tian-Hao Guo, Shao-Yi Wu, Shi-Yu Zuo, Jun-Chao Fu and Xiao-Yu Li

Computational and Theoretical Chemistry, 2024, 1241, 114929
DOI: 10.1016/j.comptc.2024.114929

Dynamic CO2 Adsorption Reconfiguration Directs Product Branching on Heterogeneous Dual-Atom Catalysts

Tianyang Liu, Zeyu Yang, Zifan Wang, Tianze Xu, Tianchun Li and Yu Jing

ACS Catal., 2025, 15, 8479
DOI: 10.1021/acscatal.5c01159

Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance

Hong-Ying Zhuo, Xin Zhang, Jin-Xia Liang, Qi Yu, Hai Xiao and Jun Li

Chem. Rev., 2020, 120, 12315
DOI: 10.1021/acs.chemrev.0c00818

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

Hybrid Cu0 and Cux+ as Atomic Interfaces Promote High‐Selectivity Conversion of CO2 to C2H5OH at Low Potential

Xiaowan Bai, Qiang Li, Li Shi, Xianghong Niu, Chongyi Ling and Jinlan Wang

Small, 2020, 16
DOI: 10.1002/smll.201901981

Imprinting isolated single iron atoms onto mesoporous silica by templating with metallosurfactants

Y. Berro, S. Gueddida, Y. Bouizi, C. Bellouard, El-E. Bendeif, A. Gansmuller, A. Celzard, V. Fierro, D. Ihiawakrim, O. Ersen, M. Kassir, F. El Haj Hassan, S. Lebegue, M. Badawi, N. Canilho and A. Pasc

Journal of Colloid and Interface Science, 2020, 573, 193
DOI: 10.1016/j.jcis.2020.03.095

Graphdiyne-Supported Single Iron Atom: A Promising Electrocatalyst for Carbon Dioxide Electroreduction into Methane and Ethanol

Xin Liu, Zhongxu Wang, Yu Tian and Jingxiang Zhao

J. Phys. Chem. C, 2020, 124, 3722
DOI: 10.1021/acs.jpcc.9b11649

First-Principles Investigation of the Electrocatalytic Reduction of CO2 on Zirconium-Based Single-, Double-, and Triple-Atom Catalysts Anchored on a Graphitic Carbon Nitride Monolayer

Afshana Hassan, Insha Anis, Sadaf Shafi, Assif Assad, Anjumun Rasool, Romana Khanam, Gulzar Ahmad Bhat, Sailaja Krishnamurty and Manzoor Ahmad Dar

ACS Appl. Nano Mater., 2022, 5, 15409
DOI: 10.1021/acsanm.2c03464

Tuning covalent bonding of single transition metal atom doped in S vacant MoS2 for catalytic CO2 reduction reaction product selectivity

Poobodin Mano, Thanadol Jitwatanasirikul, Thantip Roongcharoen, Kaito Takahashi and Supawadee Namuangruk

Applied Surface Science, 2025, 688, 162339
DOI: 10.1016/j.apsusc.2025.162339

First-Principles Study on the CO2 Reduction Reaction (CO2RR) Performance of h-BN-Based Single-Atom Catalysts Modified with Transition Metals

Xiansheng Yu, Can Zhao, Qiaoyue Chen, Lai Wei, Xucai Zhao, Lili Zhang, Liqian Wu and Yineng Huang

Nanomaterials, 2025, 15, 628
DOI: 10.3390/nano15080628

Low-temperature plasma technology for electrocatalysis

Dongdong Wang, Yuqin Zou, Li Tao, Yiqiong Zhang, Zhijuan Liu, Shiqian Du, Shuangquan Zang and Shuangyin Wang

Chinese Chemical Letters, 2019, 30, 826
DOI: 10.1016/j.cclet.2019.03.051

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

Jingxiang Zhao and Zhongfang Chen

J. Am. Chem. Soc., 2017, 139, 12480
DOI: 10.1021/jacs.7b05213

Single Atom and Nanoclustered Pt Catalysts for Selective CO2 Reduction

Yuan Wang, Hamidreza Arandiyan, Jason Scott, Kondo-Francois Aguey-Zinsou and Rose Amal

ACS Appl. Energy Mater., 2018, 1, 6781
DOI: 10.1021/acsaem.8b00817

Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products

Meiqi Yang, Zhongxu Wang, Dongxu Jiao, Yu Tian, Yongchen Shang, Lichang Yin, Qinghai Cai and Jingxiang Zhao

Journal of Energy Chemistry, 2022, 69, 456
DOI: 10.1016/j.jechem.2022.01.023

Atomic‐Local Environments of Single‐Atom Catalysts: Synthesis, Electronic Structure, and Activity

Wei‐Hong Lai, Zongcheng Miao, Yun‐Xiao Wang, Jia‐Zhao Wang and Shu‐Lei Chou

Advanced Energy Materials, 2019, 9
DOI: 10.1002/aenm.201900722

Single-Atom-Anchored Two-Dimensional MoSi2N4 Monolayers for Efficient Electroreduction of CO2 to Formic Acid and Methane

Wei Xun, Xiao Yang, Qing-Song Jiang, Ming-Jun Wang, Yin-Zhong Wu and Ping Li

ACS Appl. Energy Mater., 2023, 6, 3236
DOI: 10.1021/acsaem.2c03687

Valence state of transition metal center as an activity descriptor for CO2 reduction on single atom catalysts

Shisheng Zheng, Changjian Zuo, Xianhui Liang, Shunning Li and Feng Pan

Journal of Energy Chemistry, 2021, 56, 444
DOI: 10.1016/j.jechem.2020.08.023

CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight

Sibei Guo

Theor Chem Acc, 2021, 140
DOI: 10.1007/s00214-021-02788-z

Mechanism of CO2 hydrogenation to methanol on the W-doped Rh(111) surface unveiled by first-principles calculation

Qin Chen, Xin Chen and Qiang Ke

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022, 638, 128332
DOI: 10.1016/j.colsurfa.2022.128332

Recent progress of M-N-C single atom electrocatalysts for carbon dioxide reduction reaction

Akhmat Fauzi, Xiaoyi Chen, Haogang Zhao, Sen Cao, Lingjie Kong, Shouying Huang, Sheng Zhang and Xinbin Ma

Next Energy, 2023, 1, 100045
DOI: 10.1016/j.nxener.2023.100045

Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies

Sarah M. Stratton, Shengjie Zhang and Matthew M. Montemore

Surface Science Reports, 2023, 78, 100597
DOI: 10.1016/j.surfrep.2023.100597

Recent advances in the theoretical studies on the electrocatalytic CO2 reduction based on single and double atoms

Yuxiao Meng, Hongjie Huang, You Zhang, Yongyong Cao, Hanfeng Lu and Xi Li

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1172146

Electrochemical CO2 Reduction Reaction on 3d Transition Metal Single-Atom Catalysts Supported on Graphdiyne: A DFT Study

Tianfu Liu, Guoxiong Wang and Xinhe Bao

J. Phys. Chem. C, 2021, 125, 26013
DOI: 10.1021/acs.jpcc.1c07681

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

C2 Product Formation over the C1 Product and HER on the 111 Plane of Specific Cu Alloy Nanoparticles Identified through Multiparameter Optimization

Asif Iqbal, Anjana Tripathi and Ranjit Thapa

Inorg. Chem., 2024, 63, 1462
DOI: 10.1021/acs.inorgchem.3c03984

Recent Advances on Single‐Atom Catalysts for CO2 Reduction

Lizhen Liu, Mingtao Li, Fang Chen and Hongwei Huang

Small Structures, 2023, 4
DOI: 10.1002/sstr.202200188

Fe-doped BN monolayer: A single-atom catalyst for efficient formaldehyde oxidation

Yaning Liu, Siyu Xu, Yuhan Yang, Nan Gao and Hongdong Li

Surfaces and Interfaces, 2024, 51, 104753
DOI: 10.1016/j.surfin.2024.104753

The applications of MOFs related materials in photo/electrochemical decontamination: An updated review

Fan Mo, Qixing Zhou, Qi Wang, Zelin Hou and Jianling Wang

Chemical Engineering Journal, 2022, 450, 138326
DOI: 10.1016/j.cej.2022.138326

Single Atom Catalysts on Carbon‐Based Materials

Camila Rivera‐Cárcamo and Philippe Serp

ChemCatChem, 2018, 10, 5058
DOI: 10.1002/cctc.201801174

Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Md Delowar Hossain, Yufeng Huang, Ted H. Yu, William A. Goddard III and Zhengtang Luo

Nat Commun, 2020, 11
DOI: 10.1038/s41467-020-16119-6

Two-dimensional materials confining single atoms for catalysis

Yong Wang, Wenhua Zhang, Dehui Deng and Xinhe Bao

Chinese Journal of Catalysis, 2017, 38, 1443
DOI: 10.1016/S1872-2067(17)62839-0

Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction

Hong Bin Yang, Sung-Fu Hung, Song Liu, Kaidi Yuan, Shu Miao, Liping Zhang, Xiang Huang, Hsin-Yi Wang, Weizheng Cai, Rong Chen, Jiajian Gao, Xiaofeng Yang, Wei Chen, Yanqiang Huang, Hao Ming Chen, Chang Ming Li, Tao Zhang and Bin Liu

Nat Energy, 2018, 3, 140
DOI: 10.1038/s41560-017-0078-8

Surfkit: An atomic toolkit for surface modelling with molecular adsorption

Z.R. Liu and R.F. Zhang

Computational Materials Science, 2024, 240, 112996
DOI: 10.1016/j.commatsci.2024.112996

Single-atom transition metals supported on defective graphene for electrochemical reduction of acetonitrile to ethylamine

Xiaoqiong Bian, Yu Zou, Wenkai Chen, Wei Lin, Xiangyu Guo and Kaining Ding

Applied Surface Science, 2022, 599, 153948
DOI: 10.1016/j.apsusc.2022.153948

Advancement and State-of-art of heterogeneous catalysis for selective CO2 hydrogenation to methanol

Harsh R. Darji, Hanumant B. Kale, Farhan F. Shaikh and Manoj B. Gawande

Coordination Chemistry Reviews, 2023, 497, 215409
DOI: 10.1016/j.ccr.2023.215409

The role of material defects in the photocatalytic CO2 reduction: Interfacial properties, thermodynamics, kinetics and mechanism

Dileep Maarisetty, Reeba Mary, Da-Ren Hang, Priyabrat Mohapatra and Saroj Sundar Baral

Journal of CO2 Utilization, 2022, 64, 102175
DOI: 10.1016/j.jcou.2022.102175

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

Design principles of hydrogen-evolution-suppressing single-atom catalysts for aqueous electrosynthesis

Pengfei Wang, Zhaoyu Jin, Panpan Li and Guihua Yu

Chem Catalysis, 2022, 2, 1277
DOI: 10.1016/j.checat.2022.04.020

Recent Advances in Non-Precious Metal–Nitrogen–Carbon Single-Site Catalysts for CO2 Electroreduction Reaction to CO

Yiqun Chen, Junru Zhang, Lijun Yang, Xizhang Wang, Qiang Wu and Zheng Hu

Electrochem. Energy Rev., 2022, 5
DOI: 10.1007/s41918-022-00156-4

An overview of electrochemical carbon dioxide conversion strategy

Svetlana Posokhova, Nikita Akhmetov, Anton Manakhov and Vikrant Wagle

Next Energy, 2026, 11, 100530
DOI: 10.1016/j.nxener.2026.100530

Enhanced Conductivity and CO2 Activation in Li-Doped 2D Polyaramid: A DFT Study on the Electronic Structure and Catalytic Performance

Ravi Kumar Trivedi, Rajendra K. Shivade and Brahmananda Chakraborty

Energy Fuels, 2025, 39, 23153
DOI: 10.1021/acs.energyfuels.5c04411

Advances of atomically dispersed catalysts from single-atom to clusters in energy storage and conversion applications

Yongxia Wang, Xiangzhi Cui, Jinqiang Zhang, Jinli Qiao, Haitao Huang, Jianlin Shi and Guoxiu Wang

Progress in Materials Science, 2022, 128, 100964
DOI: 10.1016/j.pmatsci.2022.100964

Tuning Adsorption and Catalytic Properties of α-Cr2O3 and ZnO in Propane Dehydrogenation by Creating Oxygen Vacancy and Doping Single Pt Atom: A Comparative First-Principles Study

Qing-Yu Chang, Qiang Yin, Fang Ma, Yi-An Zhu, Zhi-Jun Sui, Xing-Gui Zhou, De Chen and Wei-Kang Yuan

Ind. Eng. Chem. Res., 2019, 58, 10199
DOI: 10.1021/acs.iecr.9b01143

Single Nickel Atom-Modified Phosphorene Nanosheets for Electrocatalytic CO2 Reduction

Mingyuan Wang, Hui Shi, Ming Tian, Ruowang Chen, Junpeng Shu, Quan Zhang, Yonghu Wang, Cuiyu Li, Neng Wan and Shuangying Lei

ACS Appl. Nano Mater., 2021, 4, 11017
DOI: 10.1021/acsanm.1c02458

Cu-MOF-74-Derived CuO-400 Material for CO2 Electroreduction

Hua Liu, Ya-Li Wang, Lei-Bing Chen, Meng-Han Li, Jia-Xing Lu and Huan Wang

Catalysts, 2024, 14, 361
DOI: 10.3390/catal14060361

Single‐Atom Catalysts: A Sustainable Pathway for the Advanced Catalytic Applications

Baljeet Singh, Vikas Sharma, Rahul P. Gaikwad, Paolo Fornasiero, Radek Zbořil and Manoj B. Gawande

Small, 2021, 17
DOI: 10.1002/smll.202006473

Single‐Atom Electrocatalysts

Chengzhou Zhu, Shaofang Fu, Qiurong Shi, Dan Du and Yuehe Lin

Angew Chem Int Ed, 2017, 56, 13944
DOI: 10.1002/anie.201703864

MOF-Templated Sulfurization of Atomically Dispersed Manganese Catalysts Facilitating Electroreduction of CO2 to CO

Hui-Ying Tan, Sheng-Chih Lin, Jiali Wang, Chia-Jui Chang, Shu-Chih Haw, Kuo-Hsin Lin, Li Duan Tsai, Hsiao-Chien Chen and Hao Ming Chen

ACS Appl. Mater. Interfaces, 2021, 13, 52134
DOI: 10.1021/acsami.1c10059

Selective Electrochemical H2O2 Production through Two‐Electron Oxygen Electrochemistry

Yuanyuan Jiang, Pengjuan Ni, Chuanxia Chen, Yizhong Lu, Ping Yang, Biao Kong, Adrian Fisher and Xin Wang

Advanced Energy Materials, 2018, 8
DOI: 10.1002/aenm.201801909

Theoretical insight on why N-vacancy promotes the selective CO2 reduction to ethanol on NiMn doped graphitic carbon nitride sheets

Thantip Roongcharoen, Poobodin Mano, Thanadol Jitwatanasirikul, Pornsawan Sikam, Teera Butburee, Kaito Takahashi and Supawadee Namuangruk

Applied Surface Science, 2022, 595, 153527
DOI: 10.1016/j.apsusc.2022.153527

Highlights of the major progress in single-atom catalysis in 2015 and 2016

Bing Han, Rui Lang, Botao Qiao, Aiqin Wang and Tao Zhang

Chinese Journal of Catalysis, 2017, 38, 1498
DOI: 10.1016/S1872-2067(17)62872-9

Theoretical High-Throughput Screening of Single-Atom CO2 Electroreduction Catalysts to Methanol Using Active Learning

Honghao Chen, Jun Yin, Jiali Li and Xiaonan Wang

Engineering, 2025, 52, 172
DOI: 10.1016/j.eng.2025.03.039

Potent Charge‐Trapping for Boosted Electrocatalytic Oxygen Reduction

Zheng Li, Hao Cheng, Yao Lu, Tao Wang, Yifan Li, Wei Zhang, Guanjie He and Zhongliang Tian

Advanced Energy Materials, 2023, 13
DOI: 10.1002/aenm.202203963

Boron nitride nanotube confining selected platinum group metal (PGM=Pd and Pt) single atoms catalysts for efficient CO oxidation: Theoretical insight into confinement effect

Cai Ning, Yu Yu, Zhihong Yang, Yunhui Wang and Weidong Shi

Chemical Physics Letters, 2024, 856, 141637
DOI: 10.1016/j.cplett.2024.141637

Can a Single Valence Electron Alter the Electrocatalytic Activity and Selectivity for CO2 Reduction on the Subnanometer Scale?

Rajesh Kumar Raju, Paramaconi Rodriguez and Roy L. Johnston

J. Phys. Chem. C, 2019, 123, 14591
DOI: 10.1021/acs.jpcc.9b04745

C−C Coupling in CO2 Electroreduction on Single Cu‐Modified Covalent Triazine Frameworks: A Static and Dynamic Density Functional Theory Study

Keitaro Ohashi, Kaito Nagita, Hiroki Yamamoto, Shuji Nakanishi and Kazuhide Kamiya

ChemElectroChem, 2024, 11
DOI: 10.1002/celc.202300693

Thermolysis of Noble Metal Nanoparticles into Electron‐Rich Phosphorus‐Coordinated Noble Metal Single Atoms at Low Temperature

Peng Zhou, Ning Li, Yuguang Chao, Weiyu Zhang, Fan Lv, Kai Wang, Wenxiu Yang, Peng Gao and Shaojun Guo

Angewandte Chemie, 2019, 131, 14322
DOI: 10.1002/ange.201908351

Free-Standing Single-Atom Catalyst-Based Electrodes for CO2 Reduction

M. Nur Hossain, Lei Zhang, Roberto Neagu and Enoch Rassachack

Electrochem. Energy Rev., 2024, 7
DOI: 10.1007/s41918-023-00193-7

Electrochemical Deposition of Copper on Epitaxial Graphene

Ivan Shtepliuk, Mikhail Vagin and Rositsa Yakimova

Applied Sciences, 2020, 10, 1405
DOI: 10.3390/app10041405

Role of active sites in N-coordinated Fe-Co dual-metal doped graphene for oxygen reduction and evolution reactions: A theoretical insight

Riming Hu, Yongcheng Li, Qingwen Zeng and Jiaxiang Shang

Applied Surface Science, 2020, 525, 146588
DOI: 10.1016/j.apsusc.2020.146588

Single transition metal atom catalysts on Ti2CN2 for efficient CO2 reduction reaction

Feifei Li, Haoqiang Ai, Changmin Shi, Kin Ho Lo and Hui Pan

International Journal of Hydrogen Energy, 2021, 46, 12886
DOI: 10.1016/j.ijhydene.2021.01.096

The electronic structure underlying electrocatalysis of two‐dimensional materials

Xunhua Zhao, Jianjian Shi, Yujin Ji and Yuanyue Liu

WIREs Comput Mol Sci, 2019, 9
DOI: 10.1002/wcms.1418

Bridging homogeneous and heterogeneous catalysis by heterogeneous single-metal-site catalysts

Xinjiang Cui, Wu Li, Pavel Ryabchuk, Kathrin Junge and Matthias Beller

Nat Catal, 2018, 1, 385
DOI: 10.1038/s41929-018-0090-9

Recent progress of metal single-atom catalysts for energy applications

Qingqing Yang, Yafei Jiang, Hongying Zhuo, Ellen M. Mitchell and Qi Yu

Nano Energy, 2023, 111, 108404
DOI: 10.1016/j.nanoen.2023.108404

Fundamentals of Electrochemical CO2 Reduction on Single-Metal-Atom Catalysts

Tu N. Nguyen, Mahdi Salehi, Quyet Van Le, Ali Seifitokaldani and Cao Thang Dinh

ACS Catal., 2020, 10, 10068
DOI: 10.1021/acscatal.0c02643

Theoretical study on the electrochemical CO2 reduction performance of MoS2-supported Ni single atoms with transition metal substrate doping

Yu-wang Sun, Lei Liu and Jing-yao Liu

Surfaces and Interfaces, 2024, 52, 104938
DOI: 10.1016/j.surfin.2024.104938

DFT study of the electrochemical CO2 reduction by Sc to Ni single atom catalysts implanted on the pristine and N-doped-H4,4,4-graphyne

Azadeh Masiha and Adel Reisi-Vanani

Fuel, 2024, 372, 132225
DOI: 10.1016/j.fuel.2024.132225

Carbon Solving Carbon's Problems: Recent Progress of Nanostructured Carbon‐Based Catalysts for the Electrochemical Reduction of CO2

Anthony Vasileff, Yao Zheng and Shi Zhang Qiao

Advanced Energy Materials, 2017, 7
DOI: 10.1002/aenm.201700759

Density functional theory study of single Iron, Cobalt, Nickel atoms adsorbed on Janus MoSSe nanosheets as electrocatalysts for reduction of CO2 to CH3OH

Yu-Pu He, Shao-Yi Wu, Ming-Liang Qin, Cheng-Wei Lv and Min-Quan Kuang

International Journal of Hydrogen Energy, 2025, 169, 151179
DOI: 10.1016/j.ijhydene.2025.151179

Construction of single-atom catalysts for electro-, photo- and photoelectro-catalytic applications: State-of-the-art, opportunities, and challenges

Jiexiang Xia, Bin Wang, Jun Di, Yingjie Li, Shi-Ze Yang, Huaming Li and Shaojun Guo

Materials Today, 2022, 53, 217
DOI: 10.1016/j.mattod.2021.11.022

Aqueous CO2 Reduction with High Efficiency Using α‐Co(OH)2‐Supported Atomic Ir Electrocatalysts

Xiaofu Sun, Chunjun Chen, Shoujie Liu, Song Hong, Qinggong Zhu, Qingli Qian, Buxing Han, Jing Zhang and Lirong Zheng

Angew Chem Int Ed, 2019, 58, 4669
DOI: 10.1002/anie.201900981

Towards understanding of CO2 electroreduction to C2+ products on copper‐based catalysts

Tianfu Liu, Jiaqi Sang, Hefei Li, Pengfei Wei, Yipeng Zang and Guoxiong Wang

Battery Energy, 2022, 1
DOI: 10.1002/bte2.20220012

3D Continuously Porous Graphene for Energy Applications

Jiuhui Han, Isaac Johnson and Mingwei Chen

Advanced Materials, 2022, 34
DOI: 10.1002/adma.202108750

A versatile route to fabricate single atom catalysts with high chemoselectivity and regioselectivity in hydrogenation

Xiaohui He, Qian He, Yuchen Deng, Mi Peng, Hongyu Chen, Ying Zhang, Siyu Yao, Mengtao Zhang, Dequan Xiao, Ding Ma, Binghui Ge and Hongbing Ji

Nat Commun, 2019, 10
DOI: 10.1038/s41467-019-11619-6

Atomic alkali metal anchoring on graphdiyne as single-atom catalysts for capture and conversion of CO2 to HCOOH

Zhen Feng, Guang Su, Hai Ding, Yaqiang Ma, Yi Li, Yanan Tang and Xianqi Dai

Molecular Catalysis, 2020, 494, 111142
DOI: 10.1016/j.mcat.2020.111142

Computational Screening of Near-Surface Alloys for CO2 Electroreduction

Zhonglong Zhao and Gang Lu

ACS Catal., 2018, 8, 3885
DOI: 10.1021/acscatal.7b03705

Computational Discovery of Nickel-Based Catalysts for CO2 Reduction to Formic Acid

Zhonglong Zhao, Zhengzheng Chen and Gang Lu

J. Phys. Chem. C, 2017, 121, 20865
DOI: 10.1021/acs.jpcc.7b06895

Heterogeneous catalysts for catalytic CO2 conversion into value-added chemicals

Ho Seok Whang, Jinkyu Lim, Min Suk Choi, Jonghyeok Lee and Hyunjoo Lee

BMC Chem Eng, 2019, 1
DOI: 10.1186/s42480-019-0007-7

Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction

Xuhao Wan, Zhaofu Zhang, Huan Niu, Yiheng Yin, Chunguang Kuai, Jun Wang, Chen Shao and Yuzheng Guo

J. Phys. Chem. Lett., 2021, 12, 6111
DOI: 10.1021/acs.jpclett.1c01526

Electronic Structure Design of Transition Metal-Based Catalysts for Electrochemical Carbon Dioxide Reduction

Liang Guo, Jingwen Zhou, Fu Liu, Xiang Meng, Yangbo Ma, Fengkun Hao, Yuecheng Xiong and Zhanxi Fan

ACS Nano, 2024, 18, 9823
DOI: 10.1021/acsnano.4c01456

Transition Metals Doped into g-C3N4 via N,O Coordination as Efficient Electrocatalysts for the Carbon Dioxide Reduction Reaction

Haoyang Qiu, Huohai Yang, Peng Wang, Manxi Leng, Xingbo Ge, Xu Yang and Xin Chen

Langmuir, 2024, 40, 25344
DOI: 10.1021/acs.langmuir.4c03938

Dual-atom catalysts anchored on janus MoSSe monolayers for nitrogen reduction reaction: A DFT study of synergistic effects and selectivity

Feifei Yu, Shuwen Xue and Xia Xiang

Molecular Catalysis, 2026, 591, 115698
DOI: 10.1016/j.mcat.2025.115698

Multiple Functional Engineering Strategies and Active Site Identification in Ru‐Based Electrocatalysts for Catalytic Conversion Reactions

Riyue Ge, Songhao Yu, Yawen Li, Juanjuan Huo, Yuqi Guo, Yunqing Kang, Wenxian Li, Zhongchao Bai, Huakun Liu, Yusuke Yamauchi and Shixue Dou

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202503223

Graphene-assisted construction of electrocatalysts for carbon dioxide reduction

Huawen Hu, Jian Zhen Ou, Xuejun Xu, Yinlei Lin, Yuyuan Zhang, Hong Zhao, Dongchu Chen, Minghui He, Yugang Huang and Lifang Deng

Chemical Engineering Journal, 2021, 425, 130587
DOI: 10.1016/j.cej.2021.130587

A theoretical study of electrocatalytic ammonia synthesis on single metal atom/MXene

Yijing Gao, Han Zhuo, Yongyong Cao, Xiang Sun, Guilin Zhuang, Shengwei Deng, Xing Zhong, Zhongzhe Wei and Jianguo Wang

Chinese Journal of Catalysis, 2019, 40, 152
DOI: 10.1016/S1872-2067(18)63197-3

Advances in the Structure–Activity Relationship of Electrocatalytic C–N Coupling: From Nanocatalysis to Single Metal Site Catalysis

Yinchao Yao, Zhiyi Sun, Tiesong Li, Zhiwei Zhao, Zebiao Li, Xinxin Lu, Yi Wan, Yunying Fan and Zhuo Chen

ACS Nano, 2025, 19, 18947
DOI: 10.1021/acsnano.5c04804

Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO2 Electroreduction Reaction

Stephanie Lambie, Jian Liang Low, Nicola Gaston and Beate Paulus

ChemPhysChem, 2022, 23
DOI: 10.1002/cphc.202200024

Transition metal atom anchored by defective WSSe monolayer as bifunctional single atom catalyst for ORR and OER

Xian Zhang, Zhifen Luo, Zibo Zhou, Yuwan Wang, Zichun Cui, Zhihao Gao, Junqin Shi, Tengfei Cao and Xiaoli Fan

Journal of Electroanalytical Chemistry, 2022, 922, 116731
DOI: 10.1016/j.jelechem.2022.116731

Single Mn atom as a promising electrocatalyst for CO reduction to C2H5OH and C3H6: A computational study

Jia Zhao, Zhe Chen, Jingxiang Zhao and Fengyu Li

Applied Surface Science, 2019, 498, 143868
DOI: 10.1016/j.apsusc.2019.143868

From CO2 to Value-Added Products: A Review about Carbon-Based Materials for Electro-Chemical CO2 Conversion

Lilian D. Ramírez-Valencia, Esther Bailón-García, Francisco Carrasco-Marín and Agustín F. Pérez-Cadenas

Catalysts, 2021, 11, 351
DOI: 10.3390/catal11030351

Photoinduced loading of electron-rich Cu single atoms by moderate coordination for hydrogen evolution

Weiwei Fu, Jin Wan, Huijuan Zhang, Jian Li, Weigen Chen, Yuke Li, Zaiping Guo and Yu Wang

Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-33275-z

CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations

Oleg Lisovski, Sergei Piskunov, Dmitry Bocharov, Yuri Zhukovskii, Janis Kleperis, Ainars Knoks and Peteris Lesnicenoks

Crystals, 2022, 12, 194
DOI: 10.3390/cryst12020194

Design of BC3N2-Based Single Atom Catalyst for CO2 Electroreduction: Assisted by a Multiobjective Optimization Algorithm

Chenxu Zhao, Jinrong Li, Shuai Li, Chaozheng He and Baolei Li

J. Phys. Chem. C, 2025, 129, 20564
DOI: 10.1021/acs.jpcc.5c05992

Atomically precise control in the design of low-nuclearity supported metal catalysts

Sharon Mitchell and Javier Pérez-Ramírez

Nat Rev Mater, 2021, 6, 969
DOI: 10.1038/s41578-021-00360-6

Construction of Cr-embedded graphyne electrocatalyst for highly selective reduction of CO2 to CH4: A DFT study

Ling Fu, Ran Wang, Chenxu Zhao, Jinrong Huo, Chaozheng He, Ki-Hyun Kim and Wei Zhang

Chemical Engineering Journal, 2021, 414, 128857
DOI: 10.1016/j.cej.2021.128857

The role of machine learning in carbon neutrality: Catalyst property prediction, design, and synthesis for carbon dioxide reduction

Zhuo Wang, Zhehao Sun, Hang Yin, Honghe Wei, Zicong Peng, Yoong Xin Pang, Guohua Jia, Haitao Zhao, Cheng Heng Pang and Zongyou Yin

eScience, 2023, 3, 100136
DOI: 10.1016/j.esci.2023.100136

Selective CO2 Reduction over γ-Graphyne Supported Single-Atom Catalysts: Crucial Role of Strain Regulation

Tianyang Liu, Tianze Xu, Tianchun Li and Yu Jing

J. Am. Chem. Soc., 2024, 146, 24133
DOI: 10.1021/jacs.4c08677

Two-Dimensional Transition Metal-Hexaaminobenzene Monolayer Single-Atom Catalyst for Electrocatalytic Carbon Dioxide Reduction

Xianshi Zeng, Zongxing Tu, Yanli Yuan, Luliang Liao, Chuncai Xiao, Yufeng Wen and Kai Xiong

Nanomaterials, 2022, 12, 4005
DOI: 10.3390/nano12224005

Unraveling electrochemical CO reduction of the single-atom transition metals supported on N-doped phosphorene

Wenjie Wang, Yan Gao, Hongdong Li, Fubo Tian, Da Li and Tian Cui

Applied Surface Science, 2021, 545, 148953
DOI: 10.1016/j.apsusc.2021.148953

Single-Atom Catalysts for Photocatalytic Reactions

Qiushi Wang, Dafeng Zhang, Yong Chen, Wen-Fu Fu and Xiao-Jun Lv

ACS Sustainable Chem. Eng., 2019, 7, 6430
DOI: 10.1021/acssuschemeng.8b06273

Electrochemical CO2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design

Md Golam Kibria, Jonathan P. Edwards, Christine M. Gabardo, Cao‐Thang Dinh, Ali Seifitokaldani, David Sinton and Edward H. Sargent

Advanced Materials, 2019, 31
DOI: 10.1002/adma.201807166

Ionic Exchange of Metal–Organic Frameworks to Access Single Nickel Sites for Efficient Electroreduction of CO2

Changming Zhao, Xinyao Dai, Tao Yao, Wenxing Chen, Xiaoqian Wang, Jing Wang, Jian Yang, Shiqiang Wei, Yuen Wu and Yadong Li

J. Am. Chem. Soc., 2017, 139, 8078
DOI: 10.1021/jacs.7b02736

Density-functional theory study of dimethyl carbonate synthesis by methanol oxidative carbonylation on single-atom Cu 1 /graphene catalyst

Wei Sun, Ruina Shi, Xuhui Wang, Shusen Liu, Xiaoxia Han, Chaofan Zhao, Zhong Li and Jun Ren

Applied Surface Science, 2017, 425, 291
DOI: 10.1016/j.apsusc.2017.07.002

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Anand M. Verma, Karoliina Honkala and Marko M. Melander

Front. Energy Res., 2021, 8
DOI: 10.3389/fenrg.2020.606742

A review of the design of representative non-copper catalysts and the multiscale applications of machine learning in CO₂ electroreduction

Jiawei Wang, Ruyu Sun, Qian Zhang, Yongli Lv and Li Wang

Journal of Environmental Chemical Engineering, 2026, 14, 122198
DOI: 10.1016/j.jece.2026.122198

Single-atom catalysts for electrocatalytic applications: Synthetic strategies, in-situ characterization, and future challenges

Muhammad Irfan Hussain, Muhammad Umar Farooq, Min Xia, XiaoNa Ren, Rustem R. Zairov and Moussab Harb

Applied Materials Today, 2024, 36, 102037
DOI: 10.1016/j.apmt.2023.102037

Rational Design of MXene-Supported Single-Atom Catalysts for Electrochemical CO2 Reduction with Tunable Activity and Product Selectivity

Yitong Yin, Zhe Sun, Maohuai Wang, Bo Liao, Shoufu Cao, Hongyu Chen, Siyuan Liu, Zhaojie Wang, Shuxian Wei, Baojun Wei and Xiaoqing Lu

ACS Sustainable Chem. Eng., 2026, 14, 1732
DOI: 10.1021/acssuschemeng.5c12290

Recent progress on single-atom catalysts for CO2 electroreduction

Juan Liu, Yanming Cai, Rongbin Song, Shichao Ding, Zhaoyuan Lyu, Yu-Chung Chang, Hangyu Tian, Xiao Zhang, Dan Du, Wenlei Zhu, Yang Zhou and Yuehe Lin

Materials Today, 2021, 48, 95
DOI: 10.1016/j.mattod.2021.02.005

Structured, Shaped, or Printed Single‐Atom Catalysts and Their Applications

Jiachengjun Luo, Hushan Chand, Rafael Luque, Alina M. Balu and Gianvito Vilé

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202424514

Constructing and controlling of highly dispersed metallic sites for catalysis

Guixia Zhao, Huimin Liu and Jinhua Ye

Nano Today, 2018, 19, 108
DOI: 10.1016/j.nantod.2018.02.013

The role of supported dual-atom on graphitic carbon nitride for selective and efficient CO2 electrochemical reduction

Shuang Zhu, Kaiwei Wan, Hui Wang, Ling-Ju Guo and Xinghua Shi

Nanotechnology, 2021, 32, 385404
DOI: 10.1088/1361-6528/ac0be5

In-situ fabrication of cellulose foam HKUST-1 and surface modification with polysaccharides for enhanced selective adsorption of toluene and acidic dipeptides

Xinfang Cui, Xiaodan Sun, Long Liu, Qiuhe Huang, Huichan Yang, Chaojiu Chen, Shuangxi Nie, Zhongxing Zhao and Zhenxia Zhao

Chemical Engineering Journal, 2019, 369, 898
DOI: 10.1016/j.cej.2019.03.129

Orbital coupling of hetero-diatomic nickel-iron site for bifunctional electrocatalysis of CO2 reduction and oxygen evolution

Zhiping Zeng, Li Yong Gan, Hong Bin Yang, Xiaozhi Su, Jiajian Gao, Wei Liu, Hiroaki Matsumoto, Jun Gong, Junming Zhang, Weizhen Cai, Zheye Zhang, Yibo Yan, Bin Liu and Peng Chen

Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-24052-5

Advances in Graphene-Supported Single-Atom Catalysts for Clean Energy Conversion

Yunkun Dai, Fanrong Kong, Xuehan Tai, Yunlong Zhang, Bing Liu, Jiajun Cai, Xiaofei Gong, Yunfei Xia, Pan Guo, Bo Liu, Jian Zhang, Lin Li, Lei Zhao, Xulei Sui and Zhenbo Wang

Electrochem. Energy Rev., 2022, 5
DOI: 10.1007/s41918-022-00142-w

Graphene-Supported Monometallic and Bimetallic Dimers for Electrochemical CO2 Reduction

Haiying He, Christopher Morrissey, Larry A. Curtiss and Peter Zapol

J. Phys. Chem. C, 2018, 122, 28629
DOI: 10.1021/acs.jpcc.8b07887

Electrocatalytic CO2 Reduction to Chemicals and Fuels: From Single‐Atom to Dual‐Atom

Fangjun Wang, Shiyi Chen, Xiang Xu, Xiaohan Chen, Jiang Wu, Shubo Chen, Wenguo Xiang and Lunbo Duan

Small, 2025, 21
DOI: 10.1002/smll.202505474

Fundamentals, On-Going Advances and Challenges of Electrochemical Carbon Dioxide Reduction

Zongkui Kou, Xin Li, Tingting Wang, Yuanyuan Ma, Wenjie Zang, Guangdi Nie and John Wang

Electrochem. Energy Rev., 2022, 5, 82
DOI: 10.1007/s41918-021-00096-5

Harnessing the Wisdom in Colloidal Chemistry to Make Stable Single‐Atom Catalysts

Max J. Hülsey, Jiaguang Zhang and Ning Yan

Advanced Materials, 2018, 30
DOI: 10.1002/adma.201802304

Highly Efficient Ammonia Synthesis Electrocatalyst: Single Ru Atom on Naturally Nanoporous Carbon Materials

Yongyong Cao, Yijing Gao, Hu Zhou, Xianlang Chen, Hui Hu, Shengwei Deng, Xing Zhong, Guilin Zhuang and Jianguo Wang

Advcd Theory and Sims, 2018, 1
DOI: 10.1002/adts.201800018

Preparation of a novel flame retardant based on phosphorus/nitrogen modified lignin with metal–organic framework and its application in epoxy resin

Hongyu Yang, Yu Qin, Dingxiang Liang, Xinyu Lu and Xiaoli Gu

J Therm Anal Calorim, 2023, 148, 12845
DOI: 10.1007/s10973-023-12578-3

The Significance of the ′Insignificant′: Non‐covalent Interactions in CO2 Reduction Reactions with 3C‐TM (TM=Sc‐Zn) Single‐Atom Catalysts

Linguo Lu, Jingsong Huang, Alvaro Guerrero, Ian Street, Sriram Mosali, Bobby G. Sumpter, William E. Mustain and Zhongfang Chen

ChemSusChem, 2025, 18
DOI: 10.1002/cssc.202401957

Electronegativity-dependent Pt anchoring and molecule adsorption for graphene-based supported Pt single atom

Shiyu Wang, Boxin Cheng, Xiuzhong Fang, Meijuan Cao, Xianglan Xu and Xiang Wang

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-05908-1

Recent Advances in Graphene-Based Single-Atom Photocatalysts for CO2 Reduction and H2 Production

Muhammad Yasir Akram, Tuba Ashraf, Muhammad Saqaf Jagirani, Ahsan Nazir, Muhammad Saqib and Muhammad Imran

Catalysts, 2024, 14, 343
DOI: 10.3390/catal14060343

Toward Unifying the Mechanistic Concepts in Electrochemical CO2 Reduction from an Integrated Material Design and Catalytic Perspective

Debabrata Bagchi, Soumyabrata Roy, Saurav Ch. Sarma and Sebastian C. Peter

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202209023

Chlorine vacancy−induced activation in two−dimensional transition metal dichlorides nanosheets for efficient CO electroreduction to C2+ products

Qiwen Su, Lei Chen, Lichang Yin and Jingxiang Zhao

Journal of Materials Science & Technology, 2025, 221, 36
DOI: 10.1016/j.jmst.2024.09.032

Structure Sensitivity in Single-Atom Catalysis toward CO2 Electroreduction

Dunfeng Gao, Tianfu Liu, Guoxiong Wang and Xinhe Bao

ACS Energy Lett., 2021, 6, 713
DOI: 10.1021/acsenergylett.0c02665

Unsaturated edge-anchored Ni single atoms on porous microwave exfoliated graphene oxide for electrochemical CO2

Yi Cheng, Shiyong Zhao, Haobo Li, Shuai He, Jean-Pierre Veder, Bernt Johannessen, Jianping Xiao, Shanfu Lu, Jian Pan, Mattew F. Chisholm, Shi-Ze Yang, Chang Liu, Jingguang G. Chen and San Ping Jiang

Applied Catalysis B: Environmental, 2019, 243, 294
DOI: 10.1016/j.apcatb.2018.10.046

Theoretical insights into CO2 electroreduction on single and dual heteroatom-doped diamonds

Yuwanda Injongkol, Rui-Qin Zhang, Alejandro Montoya, Thanyada Rungrotmongkol and Siriporn Jungsuttiwong

Fuel, 2024, 360, 130488
DOI: 10.1016/j.fuel.2023.130488

Catalytic Activity and Product Selectivity Trends for Carbon Dioxide Electroreduction on Transition Metal-Coated Tungsten Carbides

Sippakorn Wannakao, Nongnuch Artrith, Jumras Limtrakul and Alexie M. Kolpak

J. Phys. Chem. C, 2017, 121, 20306
DOI: 10.1021/acs.jpcc.7b05741

Mechanism of transition-metal-cluster-anchored g-C3N4 for the electrochemical catalytic hydrogenation of carbon dioxide to C1 products

Shuwei Zhang, Huining Feng, Ruiyang Tang, Hui Li and Yang Wu

Computational and Theoretical Chemistry, 2025, 1244, 115076
DOI: 10.1016/j.comptc.2025.115076

Steric Hindrance in Sulfur Vacancy of Monolayer MoS2 Boosts Electrochemical Reduction of Carbon Monoxide to Methane

Zhi Wen Chen, Wang Gao, Wei Tao Zheng and Qing Jiang

ChemSusChem, 2018, 11, 1455
DOI: 10.1002/cssc.201702262

Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4

Hao Li, Zhien Zhang and Zhijian Liu

Catalysts, 2019, 9, 84
DOI: 10.3390/catal9010084

Electrochemical CO2 reduction of graphene single-atom/cluster catalysts

Yongze Gao, Mengdie Zhao, Liyun Jiang and Qi Yu

Molecular Catalysis, 2024, 562, 114225
DOI: 10.1016/j.mcat.2024.114225

Electrochemical reduction of CO2 on single-atom catalysts anchored on N-terminated TiN (1 1 1): Low overpotential and high selectivity

Rucheng Wu, Di Liu, Jiazhong Geng, Haoyun Bai, Feifei Li, Pengfei Zhou and Hui Pan

Applied Surface Science, 2022, 602, 154239
DOI: 10.1016/j.apsusc.2022.154239

Atomically Dispersed Alkaline‐Earth Metals as Active Centers for CO2 Electroreduction to Exclusively Produce Formate

Donghai Wu, Jiarui Wu, Peng Lv, Haobo Li, Ke Chu and Dongwei Ma

Small Structures, 2023, 4
DOI: 10.1002/sstr.202200358

Neighboring effect in single-atom catalysts for the electrochemical carbon dioxide reduction reaction

Hon Ho Wong, Mingzi Sun, Tong Wu, Cheuk Hei Chan, Lu Lu, Qiuyang Lu, Baian Chen and Bolong Huang

eScience, 2024, 4, 100140
DOI: 10.1016/j.esci.2023.100140

CO2 Electroreduction over Metallic Oxide, Carbon-Based, and Molecular Catalysts: A Mini-Review of the Current Advances

Hassan Ait Ahsaine, Mohamed Zbair, Amal BaQais and Madjid Arab

Catalysts, 2022, 12, 450
DOI: 10.3390/catal12050450

Modulating the microenvironment of single atom catalysts with tailored activity to benchmark the CO2 reduction

Saira Ajmal, Anuj Kumar, Mohammad Tabish, Manickam Selvaraj, Mohammed Mujahid Alam, Muhammad Asim Mushtaq, Jie Zhao, Kwadwo Asare Owusu, Ali Saad, M. Tariq Nazir and Ghulam Yasin

Materials Today, 2023, 67, 203
DOI: 10.1016/j.mattod.2023.05.022

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

Single atomic Cu-Anchored 2D covalent organic framework as a nanoreactor for CO2 capture and in-situ conversion: A computational study

Ling Huang, Guiru Wang, Zhiqiang Liu, Zhiguo Yan, Anmin Zheng and Dapeng Cao

Chemical Engineering Science, 2022, 253, 117536
DOI: 10.1016/j.ces.2022.117536

Transition metal atoms embedded into B/N co-doped graphene as electrocatalysts toward nitrogen reduction reaction: Search for the optimal combination

Xiaolin Wang, Li Wang, Debing Long, Haoyue Jin, Zhuoyue Sun, Shenghai Zhang, Wei She and Jintao Wang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 703, 135385
DOI: 10.1016/j.colsurfa.2024.135385

Computational screening and catalytic origin of transition metal supported on g-t-C3N4 as single-atom catalysts for nitrogen reduction reaction

Pengfei Hou, Yuhong Huang, Fei Ma, Gangqiang Zhu, Jianmin Zhang, Xiumei Wei, Peiyuan Du and Jing Liu

Applied Surface Science, 2022, 599, 153880
DOI: 10.1016/j.apsusc.2022.153880

The Advances, Challenges, and Perspectives on Electrocatalytic Reduction of Nitrogenous Substances to Ammonia: A Review

Liu Yang, Huichun Han, Lan Sun, Jinxiong Wu and Meng Wang

Materials, 2023, 16, 7647
DOI: 10.3390/ma16247647

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO2 conversion

Qianyi Cui, Gangqiang Qin, Weihua Wang, Lixiang Sun, Aijun Du and Qiao Sun

Beilstein J. Nanotechnol., 2019, 10, 540
DOI: 10.3762/bjnano.10.55

Review of electrocatalytic reduction of CO2 on carbon supported films

Afdhal Yuda, Parisa Ebrahimi, Josephine Selvaraj, Anand Kumar and Vaidyanathan (Ravi) Subramanian

International Journal of Hydrogen Energy, 2024, 57, 450
DOI: 10.1016/j.ijhydene.2024.01.022

Al doped MoS2 monolayer: A promising low-cost single atom catalyst for CO oxidation

Donglin Li, Wenliang Li and Jingping Zhang

Applied Surface Science, 2019, 484, 1297
DOI: 10.1016/j.apsusc.2019.02.016

A review of 2D metal boride-derived nanostructures: From synthesis to energy storage and conversion applications

Tholkappiyan Ramachandran, Haider Butt, Lianxi Zheng and Moh'd Rezeq

Journal of Energy Storage, 2024, 99, 113425
DOI: 10.1016/j.est.2024.113425

Review on Electrocatalytic CO2 Reduction: From Molecular Mechanisms to Scalable Systems

Vaishnavi Vasant Mundada, Meghali Devi, Bishal Das, Vigneysh T and Ranjith Thangavel

Energy Fuels, 2025, 39, 17192
DOI: 10.1021/acs.energyfuels.5c03120

Liquid Hydrocarbon Production from CO2: Recent Development in Metal‐Based Electrocatalysis

Rahman Daiyan, Xunyu Lu, Yun Hau Ng and Rose Amal

ChemSusChem, 2017, 10, 4342
DOI: 10.1002/cssc.201701631

Efficient CO2 Reduction Reaction on Cu-Decorated Biphenylene

Radha N Somaiya, Muhammad Sajjad, Nirpendra Singh and Aftab Alam

ACS Appl. Mater. Interfaces, 2024, 16, 60094
DOI: 10.1021/acsami.4c08499

Emerging Carbon‐Based Heterogeneous Catalysts for Electrochemical Reduction of Carbon Dioxide into Value‐Added Chemicals

Jingjie Wu, Tiva Sharifi, Ying Gao, Tianyu Zhang and Pulickel M. Ajayan

Advanced Materials, 2019, 31
DOI: 10.1002/adma.201804257

Formic acid decomposition on Pt1/Cu (111) single platinum atom catalyst: Insights from DFT calculations and energetic span model analysis

Ying-Fan Wang, Kun Li and Gui-Chang Wang

Applied Surface Science, 2018, 436, 631
DOI: 10.1016/j.apsusc.2017.12.008

Graphene-based materials for electrochemical CO2 reduction

Tao Ma, Qun Fan, Xin Li, Jieshan Qiu, Tianbin Wu and Zhenyu Sun

Journal of CO2 Utilization, 2019, 30, 168
DOI: 10.1016/j.jcou.2019.02.001

Aqueous CO2 Reduction with High Efficiency Using α‐Co(OH)2‐Supported Atomic Ir Electrocatalysts

Xiaofu Sun, Chunjun Chen, Shoujie Liu, Song Hong, Qinggong Zhu, Qingli Qian, Buxing Han, Jing Zhang and Lirong Zheng

Angewandte Chemie, 2019, 131, 4717
DOI: 10.1002/ange.201900981

Theoretical Inspection of M1/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)

Shamraiz Hussain Talib, Zhansheng Lu, Xiaohu Yu, Khalil Ahmad, Beenish Bashir, Zongxian Yang and Jun Li

ACS Catal., 2021, 11, 8929
DOI: 10.1021/acscatal.1c01294

Low‐dimensional material supported single‐atom catalysts for electrochemical CO2 reduction

Bingqing Wang, Shenghua Chen, Zedong Zhang and Dingsheng Wang

SmartMat, 2022, 3, 84
DOI: 10.1002/smm2.1101

Theoretical insights into the thermal reduction of N2 to NH3 over a single metal atom incorporated nitrogen-doped graphene

Zhongpu Fang, Qi Wang, Yanli Li, Yi Li, Shuping Huang, Wei Lin, Wenkai Chen and Yongfan Zhang

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0039338

Selectivity of Mo N C sites for electrocatalytic N2 reduction: A function of the single atom position on the surface and local carbon topologies

Parisa Nematollahi

Applied Surface Science, 2023, 612, 155908
DOI: 10.1016/j.apsusc.2022.155908

Isolating Single and Few Atoms for Enhanced Catalysis

Yang Chen, Jian Lin, Baohua Jia, Xiaodong Wang, Shuaiyu Jiang and Tianyi Ma

Advanced Materials, 2022, 34
DOI: 10.1002/adma.202201796

Confined Mn Single‐Atom Anchoring on Fullerene Monolayers With Enhanced Electron‐Buffering for Selective CO Electroreduction

Yi‐Bing Sun, Yong Wu, Xiang Zhao and Jing‐Shuang Dang

ChemCatChem, 2026, 18
DOI: 10.1002/cctc.202501354

Boron‐Activated Single‐Metal‐Site Catalysts Break Adsorption‐Energy Scaling Relations for Robust Bifunctional Oxygen Catalysis

Zhongke Yuan, Jing Li, Zhengsong Fang, Meijia Yang, Linfeng Zhong, Cong Liu, Jingyuan Ma, Zhiping Zeng, Dingshan Yu, Xudong Chen and Liming Dai

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202503936

Coordination Environment Engineering to Regulate the Adsorption Strength of Intermediates in Single Atom Catalysts for High‐performance CO2 Reaction Reduction

Maohuai Wang, Lingyan Kong, Xiaoqing Lu and Chi‐Man Lawrence Wu

Small, 2024, 20
DOI: 10.1002/smll.202310339

Highlights of Major Progress on Single-Atom Catalysis in 2017

Yalin Guo, Rui Lang and Botao Qiao

Catalysts, 2019, 9, 135
DOI: 10.3390/catal9020135

Enhancing CO2 Electroreduction to Methane with a Cobalt Phthalocyanine and Zinc–Nitrogen–Carbon Tandem Catalyst

Long Lin, Tianfu Liu, Jianping Xiao, Hefei Li, Pengfei Wei, Dunfeng Gao, Bing Nan, Rui Si, Guoxiong Wang and Xinhe Bao

Angew Chem Int Ed, 2020, 59, 22408
DOI: 10.1002/anie.202009191

Unexpected effect of second-shell defect in iron-nitrogen-carbon catalyst for electrochemical CO2 reduction reaction: A DFT study

Mengna Wang, Qi Wang, Tianfu Liu and Guoxiong Wang

Chinese Journal of Catalysis, 2024, 66, 247
DOI: 10.1016/S1872-2067(24)60131-2

Single-atom supported on graphene grain boundary as an efficient electrocatalyst for hydrogen evolution reaction

Tianwei He, Chunmei Zhang and Aijun Du

Chemical Engineering Science, 2019, 194, 58
DOI: 10.1016/j.ces.2018.03.028

Tuning the reaction path of CO2 electroreduction reaction on indium single-atom catalyst: Insights into the active sites

Jiawei Zhang, Gangming Zeng, Lanlan Chen, Wenchuan Lai, Yuliang Yuan, Yangfan Lu, Chao Ma, Wenhua Zhang and Hongwen Huang

Nano Res., 2022, 15, 4014
DOI: 10.1007/s12274-022-4177-x

Synergetic bimetallic catalysts: A remarkable platform for efficient conversion of CO2 to high value-added chemicals

Jundie Hu, Fengyi Yang, Jiafu Qu, Yahui Cai, Xiaogang Yang and Chang Ming Li

Journal of Energy Chemistry, 2023, 87, 162
DOI: 10.1016/j.jechem.2023.08.009

Recent Development of Electrocatalytic CO2 Reduction Application to Energy Conversion

Feng Liang, Kaiwen Zhang, Lei Zhang, Yingjie Zhang, Yong Lei and Xueliang Sun

Small, 2021, 17
DOI: 10.1002/smll.202100323

Theoretical Screening of Single Transition Metal Atoms Embedded in MXene Defects as Superior Electrocatalyst of Nitrogen Reduction Reaction

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

Small Methods, 2019, 3
DOI: 10.1002/smtd.201900337

DFT-assisted low-dimensional carbon-based electrocatalysts design and mechanism study: a review

Yun Han, Hongzhe Xu, Qin Li, Aijun Du and Xuecheng Yan

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1286257

Atomically Precise Gold Nanoclusters as Model Catalysts for Identifying Active Sites for Electroreduction of CO2

Hoeun Seong, Vladimir Efremov, Gibeom Park, Hyunwoo Kim, Jong Suk Yoo and Dongil Lee

Angew Chem Int Ed, 2021, 60, 14563
DOI: 10.1002/anie.202102887

Research progress on electrochemical CO2 reduction for Cu-based single-atom catalysts

Xiaojiao Li, Xiaohu Yu and Qi Yu

Sci. China Mater., 2023, 66, 3765
DOI: 10.1007/s40843-023-2597-8

Conductive Phthalocyanine‐Based Covalent Organic Framework for Highly Efficient Electroreduction of Carbon Dioxide

Meng‐Di Zhang, Duan‐Hui Si, Jun‐Dong Yi, Shao‐Shuai Zhao, Yuan‐Biao Huang and Rong Cao

Small, 2020, 16
DOI: 10.1002/smll.202005254

Strain Effects in Carbon Dioxide Electroreduction

Siying Zhang, Weidong Ruan and Jingqi Guan

Advanced Energy Materials, 2025, 15
DOI: 10.1002/aenm.202404057

Single‐Atom Catalysts of Precious Metals for Electrochemical Reactions

Jiwhan Kim, Hee‐Eun Kim and Hyunjoo Lee

ChemSusChem, 2018, 11, 104
DOI: 10.1002/cssc.201701306

Catalytic Role of Adsorption of Electrolyte/Molecules as Functional Ligands on Two-Dimensional TM-N4 Monolayer Catalysts for the Electrocatalytic Nitrogen Reduction Reaction

Shiqiang Liu, Yawei Liu, Zhiwen Cheng, Yujia Tan, Yuanyang Ren, Tao Yuan and Zhemin Shen

ACS Appl. Mater. Interfaces, 2021, 13, 40590
DOI: 10.1021/acsami.1c10367

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

Functionalization of multi-walled carbon nanotubes with iron phthalocyanine via a liquid chemical reaction for oxygen reduction in alkaline media

Xiaomei Yan, Xiao Xu, Qin Liu, Jia Guo, Longtian Kang and Jiannian Yao

Journal of Power Sources, 2018, 389, 260
DOI: 10.1016/j.jpowsour.2018.03.042

Looking Back and Looking Ahead in Electrochemical Reduction of CO2

Seunghwa Lee, Minjun Choi and Jaeyoung Lee

The Chemical Record, 2020, 20, 89
DOI: 10.1002/tcr.201900048

Single transition metal anchored on defective boron carbide monolayer for efficient and selective CO2 electrochemical reduction: A theoretical study

Guanru Xing, Shize Liu and Jing-yao Liu

Molecular Catalysis, 2024, 553, 113771
DOI: 10.1016/j.mcat.2023.113771

Recent Progress in the Theoretical Investigation of Electrocatalytic Reduction of CO2

Ziqi Tian, Chad Priest and Liang Chen

Advcd Theory and Sims, 2018, 1
DOI: 10.1002/adts.201800004

Novel two-dimensional MOF as a promising single-atom electrocatalyst for CO2 reduction: A theoretical study

Qianyi Cui, Gangqiang Qin, Weihua Wang, K.R. Geethalakshmi, Aijun Du and Qiao Sun

Applied Surface Science, 2020, 500, 143993
DOI: 10.1016/j.apsusc.2019.143993

Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline

Changhyeok Choi, Seoin Back, Na-Young Kim, Juhyung Lim, Yong-Hyun Kim and Yousung Jung

ACS Catal., 2018, 8, 7517
DOI: 10.1021/acscatal.8b00905

How N-Doping Promotes Hydrogen Dissociation at Graphene-Based Single-Atom Catalysts

Safouan Ziat, Florian Brix, Arshak Tsaturyan, Bertrand Kierren and Émilie Gaudry

J. Phys. Chem. Lett., 2026, 17, 1821
DOI: 10.1021/acs.jpclett.5c03805

Atomically Dispersed Cu Active Centers: Local Structure and Mechanism Modulation for Carbon Dioxide Reduction

Xupeng Qin, Qizheng An, Jinqiu Shang, Xiuxiu Zhang and Qinghua Liu

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202423092

Metal‐based Heterogeneous Electrocatalysts for Electrochemical Reduction of Carbon Dioxide to Methane: Progress and Challenges

Yiqun Zheng, Yu Wang, Yuliang Yuan and Hongwen Huang

ChemNanoMat, 2021, 7, 502
DOI: 10.1002/cnma.202100063

Single Metal Atoms Anchored in Two‐Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications

Seoin Back, Ambarish R. Kulkarni and Samira Siahrostami

ChemCatChem, 2018, 10, 3034
DOI: 10.1002/cctc.201800447

Rational design of highly efficient carbon-based materials for electrochemical CO2 reduction reaction

Song Li, Shuai Li, Zhanhua Wu, Lingyan Qin, Jiaqi Liu, Wen Zhou, Haitao Kang, Lele Gong and Lipeng Zhang

Fuel, 2024, 357, 129760
DOI: 10.1016/j.fuel.2023.129760

Metal-organic frameworks and their derivatives for CO2 electrocatalysis: From methods and designs to products

Sanusi Sule, Meng-Tao Zhou, Mulin Yu, Yu-Feng Tang, Sani Muhammad, Ibrahim Tajo Siraj, Xian-Zhu Fu, Subiao Liu and Jing-Li Luo

Advances in Colloid and Interface Science, 2026, 352, 103839
DOI: 10.1016/j.cis.2026.103839

Rational catalyst and electrolyte design for CO2 electroreduction towards multicarbon products

Dunfeng Gao, Rosa M. Arán-Ais, Hyo Sang Jeon and Beatriz Roldan Cuenya

Nat Catal, 2019, 2, 198
DOI: 10.1038/s41929-019-0235-5

N2-dopant of graphene with electrochemically switchable bifunctional ORR/OER catalysis for Zn-air battery

Joonwon Lim, Ji-Won Jung, Na-Young Kim, Gil Yong Lee, Ho Jin Lee, Yeunhee Lee, Dong Sung Choi, Ki Ro Yoon, Yong-Hyun Kim, Il-Doo Kim and Sang Ouk Kim

Energy Storage Materials, 2020, 32, 517
DOI: 10.1016/j.ensm.2020.06.034

Catalytic ativities of single-atom catalysts for CO oxidation: Pt 1 /FeO x vs . Fe 1 /FeO x

Jinxia Liang, Xiaofeng Yang, Congqiao Xu, Tao Zhang and Jun Li

Chinese Journal of Catalysis, 2017, 38, 1566
DOI: 10.1016/S1872-2067(17)62879-1

Defect‐Derived Catalysis Mechanism of Electrochemical Reactions in Two‐Dimensional Carbon Materials

Yun Han, Xuecheng Yan, Qilong Wu, Hongzhe Xu, Qin Li, Aijun Du and Xiangdong Yao

Small Structures, 2023, 4
DOI: 10.1002/sstr.202300036

Enhancing the reactivity of CO2 conversion to hydrocarbons by modulating the electron properties of carbon nanotube based single atom catalysts with curvature effect

Chenxu Zhao, Yue Yu, Chaozheng He and Jinrong Huo

Vacuum, 2023, 209, 111759
DOI: 10.1016/j.vacuum.2022.111759

General synthesis of single-atom catalysts with high metal loading using graphene quantum dots

Chuan Xia, Yunrui Qiu, Yang Xia, Peng Zhu, Graham King, Xiao Zhang, Zhenyu Wu, Jung Yoon Kim, David A. Cullen, Dongxing Zheng, Peng Li, Mohsen Shakouri, Emilio Heredia, Peixin Cui, Husam N. Alshareef, Yongfeng Hu and Haotian Wang

Nat. Chem., 2021, 13, 887
DOI: 10.1038/s41557-021-00734-x

Why it is S-rich around Mo atom in the nitrogenase: A DFT investigation

Lu Wen, Chunjin Ren, Yu Zou, Wei Lin and Kaining Ding

Applied Surface Science, 2020, 534, 147595
DOI: 10.1016/j.apsusc.2020.147595

Role of Heteroatom Doping in Enhancing the Catalytic Activities and Stability of Atomically Dispersed Metal Catalysts for Oxygen Evolution Reaction

Xueqi Cheng, Dengfeng Wu, Hui Xu and Wei Zhang

J. Phys. Chem. C, 2024, 128, 12101
DOI: 10.1021/acs.jpcc.4c02747

Single atom-based catalysts for electrochemical CO2 reduction

Qian Sun, Chen Jia, Yong Zhao and Chuan Zhao

Chinese Journal of Catalysis, 2022, 43, 1547
DOI: 10.1016/S1872-2067(21)64000-7

Adsorption characteristics of Co-anchored different graphene substrates toward O2 and NO molecules

Jinglan Dong, Zhengyang Gao, Weijie Yang, Ang Li and Xunlei Ding

Applied Surface Science, 2019, 480, 779
DOI: 10.1016/j.apsusc.2019.02.238

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 activity origin of two-dimensional MN4-contained periodical macrocyclic structures towards electro-catalytic hydrogen evolution

Mengmeng Xu, Yunpeng Shu, Xu Wang, Yanjun Chen, Juan Xie, Youyong Li and Huilong Dong

Journal of Colloid and Interface Science, 2025, 686, 1105
DOI: 10.1016/j.jcis.2025.02.022

Catalysts in electro-, photo- and photoelectrocatalytic CO2 reduction reactions

Yawen Wang, Da He, Hongyu Chen and Dunwei Wang

Journal of Photochemistry and Photobiology C: Photochemistry Reviews, 2019, 40, 117
DOI: 10.1016/j.jphotochemrev.2019.02.002

Symmetry-Dependent Orbital Involvement Governing C2 Selectivity in CO/CO2 Reduction on M–NxB Single-Atom Catalysts

Sourav Ghosh, Asif Iqbal and Ranjit Thapa

J. Phys. Chem. Lett., 2026, 17, 852
DOI: 10.1021/acs.jpclett.5c03477

Hydrolytically stable foamed HKUST-1@CMC composites realize high-efficient separation of U(VI)

Dejun Zeng, Liyong Yuan, Pengcheng Zhang, Lin Wang, Zijie Li, Youqun Wang, Yunhai Liu and Weiqun Shi

iScience, 2021, 24, 102982
DOI: 10.1016/j.isci.2021.102982

Coordination environments build up and tune a superior synergistic “genome” toward novel trifunctional (TM-NxO4−x)@g-C16N3-H3: High-throughput inspection of ultra-high activity for water splitting and oxygen reduction reactions

Chunyao Fang, Xian Wang, Qiang Zhang, Xihang Zhang, Chenglong Shi, Jingcheng Xu and Mengyu Yang

Nano Res., 2024, 17, 2337
DOI: 10.1007/s12274-023-6057-4

Catalytic mechanism of sulfur-nitrogen doping metal single-atom graphene-based catalysts for the conversion of CO2 to CH4: A computational study

Xiaoyu Lv, Jingyuan Guo, Jin-Hui Zhan, Guojun Kang and Xiaoxing Liu

Materials Today Communications, 2024, 38, 108470
DOI: 10.1016/j.mtcomm.2024.108470

Recent advances in the rational design of single-atom catalysts for electrochemical CO2 reduction

Huoliang Gu, Jing Wu and Liming Zhang

Nano Res., 2022, 15, 9747
DOI: 10.1007/s12274-022-4270-1

Support effects in single atom iron catalysts on adsorption characteristics of toxic gases (NO2, NH3, SO3 and H2S)

Zhengyang Gao, Weijie Yang, Xunlei Ding, Gang Lv and Weiping Yan

Applied Surface Science, 2018, 436, 585
DOI: 10.1016/j.apsusc.2017.12.077

Supported Single Atoms as New Class of Catalysts for Electrochemical Reduction of Carbon Dioxide

Yi Cheng, Shize Yang, San Ping Jiang and Shuangyin Wang

Small Methods, 2019, 3
DOI: 10.1002/smtd.201800440

Recent advances in different-dimension electrocatalysts for carbon dioxide reduction

Huimin Zhou, Kang Liu, Hongmei Li, Maoqi Cao, Junwei Fu, Xiaohui Gao, Junhua Hu, Wenzhang Li, Hao Pan, Jing Zhan, Qihou Li, Xiaoqing Qiu and Min Liu

Journal of Colloid and Interface Science, 2019, 550, 17
DOI: 10.1016/j.jcis.2019.04.077

Recent Progress in Two-Dimensional Materials for Electrocatalytic CO2 Reduction

Song Lu, Fengliu Lou and Zhixin Yu

Catalysts, 2022, 12, 228
DOI: 10.3390/catal12020228

Size‐Dependent Activity and Selectivity of Atomic‐Level Copper Nanoclusters during CO/CO2 Electroreduction

Weifeng Rong, Haiyuan Zou, Wenjie Zang, Shibo Xi, Shuting Wei, Baihua Long, Junhui Hu, Yongfei Ji and Lele Duan

Angew Chem Int Ed, 2021, 60, 466
DOI: 10.1002/anie.202011836

Electrocatalytic Reduction of Carbon Dioxide to Methane on Single Transition Metal Atoms Supported on a Defective Boron Nitride Monolayer: First Principle Study

Xin Tan, Hassan A. Tahini, Hamidreza Arandiyan and Sean C. Smith

Advcd Theory and Sims, 2019, 2
DOI: 10.1002/adts.201800094

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

Pd–Ag Alloy Electrocatalysts for CO2 Reduction: Composition Tuning to Break the Scaling Relationship

Jiachang Zeng, Wenbiao Zhang, Yang Yang, Dan Li, Xiang Yu and Qingsheng Gao

ACS Appl. Mater. Interfaces, 2019, 11, 33074
DOI: 10.1021/acsami.9b11729

Mo2CS2-MXene supported single-atom catalysts for efficient and selective CO2 electrochemical reduction

Sambath Baskaran and Jaehoon Jung

Applied Surface Science, 2022, 592, 153339
DOI: 10.1016/j.apsusc.2022.153339

Single-atom catalysts for electrochemical energy storage and conversion

Wei Ma, Hao Wan, Lili Zhang, Jin You Zheng and Zhen Zhou

Journal of Energy Chemistry, 2021, 63, 170
DOI: 10.1016/j.jechem.2021.08.041

Thermolysis of Noble Metal Nanoparticles into Electron‐Rich Phosphorus‐Coordinated Noble Metal Single Atoms at Low Temperature

Peng Zhou, Ning Li, Yuguang Chao, Weiyu Zhang, Fan Lv, Kai Wang, Wenxiu Yang, Peng Gao and Shaojun Guo

Angew Chem Int Ed, 2019, 58, 14184
DOI: 10.1002/anie.201908351

Single‐Atom and Dual‐Atom Electrocatalysts: Synthesis and Applications

Jianjian Yang, Qiang Liu, Shian Chen, Xiangnong Ding, Yuqi Chen, Dongsong Cai and Xi Wang

ChemPlusChem, 2023, 88
DOI: 10.1002/cplu.202300407

Recent progress on hybrid electrocatalysts for efficient electrochemical CO2 reduction

Baohua Zhang, Yinzhu Jiang, Mingxia Gao, Tianyi Ma, Wenping Sun and Hongge Pan

Nano Energy, 2021, 80, 105504
DOI: 10.1016/j.nanoen.2020.105504

Molecular transition metal corrole as an efficient electrocatalyst for the heterogeneous CO2 electroreduction: A theory study

Ling Guo and Sibei Guo

International Journal of Hydrogen Energy, 2021, 46, 33120
DOI: 10.1016/j.ijhydene.2021.07.157

Single Pt atom decorated graphitic carbon nitride as an efficient photocatalyst for the hydrogenation of nitrobenzene into aniline

Tianwei He, Chunmei Zhang, Lei Zhang and Aijun Du

Nano Res., 2019, 12, 1817
DOI: 10.1007/s12274-019-2439-z

Efficient and Selective Electroreduction of CO2 by Single-Atom Catalyst Two-Dimensional TM–Pc Monolayers

Jin-Hang Liu, Li-Ming Yang and Eric Ganz

ACS Sustainable Chem. Eng., 2018, 6, 15494
DOI: 10.1021/acssuschemeng.8b03945

Synergistic effect between Ni single atoms and Ni nanoparticles for effectively boosting sustainable co-electrolysis of CO2 and hydrazine

Min Li, Ye Hu, Wenhui Fang, Shixian Xin, Ying Wu, Yutao Cao, Wei Cui, Zengxi Li and Hong Zhao

Chemical Engineering Journal, 2024, 480, 148014
DOI: 10.1016/j.cej.2023.148014

Enhancing CO2 Electroreduction to Methane with a Cobalt Phthalocyanine and Zinc–Nitrogen–Carbon Tandem Catalyst

Long Lin, Tianfu Liu, Jianping Xiao, Hefei Li, Pengfei Wei, Dunfeng Gao, Bing Nan, Rui Si, Guoxiong Wang and Xinhe Bao

Angewandte Chemie, 2020, 132, 22594
DOI: 10.1002/ange.202009191

Metal-Coordinated Phthalocyanines as Platform Molecules for Understanding Isolated Metal Sites in the Electrochemical Reduction of CO2

Qiaowan Chang, Yumeng Liu, Ju-Hyeon Lee, Damilola Ologunagba, Sooyeon Hwang, Zhenhua Xie, Shyam Kattel, Ji Hoon Lee and Jingguang G. Chen

J. Am. Chem. Soc., 2022, 144, 16131
DOI: 10.1021/jacs.2c06953

Electrochemical CO2 reduction (CO2RR) to multi-carbon products over copper-based catalysts

Abebe Reda Woldu, Zanling Huang, Pengxiang Zhao, Liangsheng Hu and Didier Astruc

Coordination Chemistry Reviews, 2022, 454, 214340
DOI: 10.1016/j.ccr.2021.214340

Functionalization Ti3C2 MXene by the adsorption or substitution of single metal atom

Yijing Gao, Yongyong Cao, Yongbing Gu, Han Zhuo, Guilin Zhuang, Shengwei Deng, Xing Zhong, Zhongzhe Wei, Jianhua Chen, Xiang Pan and Jian-guo Wang

Applied Surface Science, 2019, 465, 911
DOI: 10.1016/j.apsusc.2018.09.254

Highly Sensitive and Stable Determination of As(III) under Near-Neutral Conditions: Benefit from the Synergetic Catalysis of Pt Single Atoms and Active S Atoms over Pt1/MoS2

Pei-Hua Li, Meng Yang, Zong-Yin Song, Shi-Hua Chen, Xiang-Yu Xiao, Chu-Hong Lin and Xing-Jiu Huang

Anal. Chem., 2021, 93, 15115
DOI: 10.1021/acs.analchem.1c03416

Dispersive Single-Atom Metals Anchored on Functionalized Nanocarbons for Electrochemical Reactions

Jin-Cheng Li, Zidong Wei, Dong Liu, Dan Du, Yuehe Lin and Minhua Shao

Top Curr Chem (Z), 2019, 377
DOI: 10.1007/s41061-018-0229-9

Single atom transition metals on MoS2 monolayer and their use as catalysts for CO2 activation

Nuria Aguilar, Mert Atilhan and Santiago Aparicio

Applied Surface Science, 2020, 534, 147611
DOI: 10.1016/j.apsusc.2020.147611

A Disquisition on the Active Sites of Heterogeneous Catalysts for Electrochemical Reduction of CO2 to Value‐Added Chemicals and Fuel

Rahman Daiyan, Wibawa Hendra Saputera, Hassan Masood, Josh Leverett, Xunyu Lu and Rose Amal

Advanced Energy Materials, 2020, 10
DOI: 10.1002/aenm.201902106

Theoretical insights into the performance of single and double transition metal atoms doped on N-graphenes for N2 electroreduction

Mengnan Qu, Gangqiang Qin, Jianfen Fan, Aijun Du and Qiao Sun

Applied Surface Science, 2021, 537, 148012
DOI: 10.1016/j.apsusc.2020.148012

Single Fe atom substitutionally doped Janus MoSSe monolayer as a cost-effective electrocatalyst for CO2 reduction to HCOOH

Yu-Pu He, Tian-Hao Guo, Ping Zhu, Ji-Hua Zhang and Shao-Yi Wu

Chemical Physics, 2025, 599, 112887
DOI: 10.1016/j.chemphys.2025.112887

Single-Atom Electrocatalysts Anchored on Phosphoniobic Acid (M1/PNb12O40) Cluster for Water Splitting (HER/OER) and Metal-Air Batteries (ORR)

Sajjad Hussain, Shamraiz Hussain Talib, Babar Ali, Sharmarke Mohamed, Ahsanulhaq Qurashi, Jun Li and Zhansheng Lu

ACS Materials Lett., 2024, 6, 2311
DOI: 10.1021/acsmaterialslett.4c00349

Graphdiyne-supported single transition metal atom catalysts for CO2 capture and CO2 hydrogenation conversion

Chengxin Wang, Xiaowei Niu, Zhengjun Guan, Ronghui Kou, Zeyu Zhao, Zhen Chen, Zaixing Li, Yun Wang, Haonan Wang, Yixuan Tang and Yongxia Hou

Separation and Purification Technology, 2026, 388, 136783
DOI: 10.1016/j.seppur.2026.136783

CO2 reduction performance of Cu/Er supported on N-doped graphene: A first principles study

Yaning Zhang, Wenhai Xu, Anuj Kumar, Hao Sun, Aiqing Cao, Zhuang Zhang, Zheheng Jiang, Zuoyin Yang, Juncai Dong and Yaping Li

Molecular Catalysis, 2023, 547, 113335
DOI: 10.1016/j.mcat.2023.113335

Insights on forming N,O-coordinated Cu single-atom catalysts for electrochemical reduction CO2 to methane

Yanming Cai, Jiaju Fu, Yang Zhou, Yu-Chung Chang, Qianhao Min, Jun-Jie Zhu, Yuehe Lin and Wenlei Zhu

Nat Commun, 2021, 12
DOI: 10.1038/s41467-020-20769-x

Carbon and Oxygen Coordinating Atoms Adjust Transition Metal Single-Atom Catalysts Based On Boron Nitride Monolayers for Highly Efficient CO2 Electroreduction

Wenjie Wang, Da Li and Tian Cui

ACS Appl. Mater. Interfaces, 2021, 13, 18934
DOI: 10.1021/acsami.1c04580

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

Two-Dimensional Layered Heterojunctions for Photoelectrocatalysis

Mengjiao Wang, Michal Langer, Roberto Altieri, Matteo Crisci, Silvio Osella and Teresa Gatti

ACS Nano, 2024, 18, 9245
DOI: 10.1021/acsnano.3c12274

Exploring the Role of Non-Metal Doping in g-C3N4 for CO2 Reduction: A DFT Investigation

Wassana Mongkonkan, Kaito Takahashi, Yuwanda Injongkol, Nuttapon Yodsin, Supawadee Namuangruk and Siriporn Jungsuttiwong

Catalysts, 2025, 15, 553
DOI: 10.3390/catal15060553

Breaking the Scaling Relationship on Single-Atom Embedded MBene for Selective CO2 Electroreduction

Xiuxia Bai, Zhonglong Zhao and Gang Lu

J. Phys. Chem. Lett., 2023, 14, 5172
DOI: 10.1021/acs.jpclett.3c00903

Mo ₂CS ₂-Mxene Supported Single-Atom Catalysts for Efficient and Selective CO ₂ Electrochemical Reduction

Sambath Baskaran and Jaehoon Jung

SSRN Journal, 2021
DOI: 10.2139/ssrn.3981640

Holistic nanoarchitectonic design of hierarchically structured oxygen reduction reaction catalyst

Atanu Panda, Abin Sebastian, Ravi Nandan, Joel Henzie, Ovidiu Cretu, Jian Xu, Nadiia Velychkivska, Renzhi Ma, Koji Kimoto, Yusuke Asakura, Kazuyuki Iwase, Lok Kumar Shrestha, Katsuhiko Ariga, Yusuke Yamauchi and Jonathan P. Hill

Chemical Engineering Journal, 2025, 516, 163959
DOI: 10.1016/j.cej.2025.163959

Regulating the coordination environment of Co single atoms for achieving efficient electrocatalytic activity in CO2 reduction

Zhigang Geng, Yuanjie Cao, Wenxing Chen, Xiangdong Kong, Yan Liu, Tao Yao and Yue Lin

Applied Catalysis B: Environmental, 2019, 240, 234
DOI: 10.1016/j.apcatb.2018.08.075

Copper-Based Catalysts for Electrochemical Carbon Dioxide Reduction to Multicarbon Products

Fangfang Chang, Meiling Xiao, Ruifang Miao, Yongpeng Liu, Mengyun Ren, Zhichao Jia, Dandan Han, Yang Yuan, Zhengyu Bai and Lin Yang

Electrochem. Energy Rev., 2022, 5
DOI: 10.1007/s41918-022-00139-5

Efficient degradation and mineralization of antibiotics via heterogeneous activation of peroxymonosulfate by using graphene supported single-atom Cu catalyst

Feng Chen, Xi-Lin Wu, Liu Yang, Chaofa Chen, Hongjun Lin and Jianrong Chen

Chemical Engineering Journal, 2020, 394, 124904
DOI: 10.1016/j.cej.2020.124904

Steric Hindrance‐ and Work Function‐Promoted High Performance for Electrochemical CO Methanation on Antisite Defects of MoS2 and WS2

Xue Yao, Zhi‐Wen Chen, Guo‐Jun Liu, Xing‐You Lang, Yong‐Fu Zhu, Wang Gao and Qing Jiang

ChemSusChem, 2021, 14, 2255
DOI: 10.1002/cssc.202100457

Theoretical Study on Nitrobenzene Hydrogenation by N-Doped Carbon-Supported Late Transition Metal Single-Atom Catalysts

Haohao Wang, Fuxing Shi, Min Pu and Ming Lei

ACS Catal., 2022, 12, 11518
DOI: 10.1021/acscatal.2c02373

W-N3 center supported on blue phosphorus as a promising efficient electrocatalyst with ultra-low limiting potential for nitrogen fixation

Z.M. Zhang, X. Yao, X.Y. Lang, Y.F. Zhu, W. Gao and Q. Jiang

Applied Surface Science, 2021, 536, 147706
DOI: 10.1016/j.apsusc.2020.147706

Thermodynamic stability, catalytic activity, kinetics and electronic properties of Polyoxometalate (TM@V-POM) for efficient electrochemical hydrogen evolution reactions: A DFT understanding

Faheem Abbas and Yongge Wei

International Journal of Hydrogen Energy, 2025, 117, 1
DOI: 10.1016/j.ijhydene.2025.03.164

Recent Progress in Electrocatalytic Conversion of CO2 to Valuable C2 Products

Zhiqing Yan, Wenhao Liu, Xianglin Liu, Zichen Shen, Xin Li and Dong Cao

Adv Materials Inter, 2023, 10
DOI: 10.1002/admi.202300186

From isolated atoms to active sites: the rise of heterogenous single-atom catalysts

Amisha Beniwal, Sajana Pooniya, V.R. Libin, Khushabu Shekhawat, Hariom Gurjar, Ashima Bagaria and Dinesh Bhalothia

Coordination Chemistry Reviews, 2026, 559, 217829
DOI: 10.1016/j.ccr.2026.217829

Cooperativity in Bimetallic SACs: An Efficient Strategy for Designing Bifunctional Catalysts for Overall Water Splitting

Afshan Mohajeri and Nasimeh Lari Dashti

J. Phys. Chem. C, 2019, 123, 30972
DOI: 10.1021/acs.jpcc.9b08171

Insight on Atomically Dispersed Cu Catalysts for Electrochemical CO2 Reduction

Jinxian Wang, Danni Deng, Qiumei Wu, Mengjie Liu, Yuchao Wang, Jiabi Jiang, Xinran Zheng, Huanran Zheng, Yu Bai, Yingbi Chen, Xiang Xiong and Yongpeng Lei

ACS Nano, 2023, 17, 18688
DOI: 10.1021/acsnano.3c07307

Termination Effects of Pt/v-Tin+1CnT2 MXene Surfaces for Oxygen Reduction Reaction Catalysis

Chi-You Liu and Elise Y. Li

ACS Appl. Mater. Interfaces, 2019, 11, 1638
DOI: 10.1021/acsami.8b17600

Renewable synthetic fuels: Research progress and development trends

Yuan Li, Bin Guan, Jiangfeng Guo, Yujun Chen, Zeren Ma, Zhongqi Zhuang, Chenyu Zhu, Hongtao Dang, Lei Chen, Kaiyou Shu, Kuangyi Shi, Zelong Guo, Chao Yi, Jingqiu Hu, Xuehan Hu and Zhen Huang

Journal of Cleaner Production, 2024, 450, 141849
DOI: 10.1016/j.jclepro.2024.141849

Defect‐Based Single‐Atom Electrocatalysts

Yiqiong Zhang, Lan Guo, Li Tao, Yanbing Lu and Shuangyin Wang

Small Methods, 2019, 3
DOI: 10.1002/smtd.201800406

Strategies for robust electrocatalytic activity of 2D materials: ORR, OER, HER, and CO2RR

Ali Raza, Jahan Zeb Hassan, Usman Qumar, Ayesha Zaheer, Zaheer Ud Din Babar, Vincenzo Iannotti and Antonio Cassinese

Materials Today Advances, 2024, 22, 100488
DOI: 10.1016/j.mtadv.2024.100488

Recent advances in the possible electrocatalysts for the electrochemical reduction of carbon dioxide into methanol

Animesh Roy, Harsharaj S. Jadhav, Sung Jea Park and Jeong Gil Seo

Journal of Alloys and Compounds, 2021, 887, 161449
DOI: 10.1016/j.jallcom.2021.161449

Efficient photocatalytic overall water splitting for hydrogen evolution and CO2 reduction with SiCP4 allotrope monolayers

Yi-Tong Yin, Chuan-Lu Yang, Xiao-Hu Li, Yu-Liang Liu and Wen-Kai Zhao

Applied Surface Science, 2024, 654, 159440
DOI: 10.1016/j.apsusc.2024.159440

Revealing the role of surface reconstruction and charge redistribution in M1M2-N4-Grs for bifunctional oxygen electrocatalysts

Yao Chen, Xuefei Liu, Gaofu Liu, Gang Wang, Degui Wang, Mingqiang Liu, Yan Wu, Zhen Wang, Abuduwayiti Aierken, Xuan Chen, Changsong Gao, Jinshun Bi, Wei Deng, Xuemin Zhang, Wenting Li, Yanghua Luo, Wentao Liang and Wenjun Xiao

International Journal of Hydrogen Energy, 2025, 121, 31
DOI: 10.1016/j.ijhydene.2025.03.339

Recent Developments on the Single Atom Supported at 2D Materials Beyond Graphene as Catalysts

Rui Gusmão, Martin Veselý and Zdeněk Sofer

ACS Catal., 2020, 10, 9634
DOI: 10.1021/acscatal.0c02388

Nano–Ag: Environmental applications and perspectives

Fan Mo, Qixing Zhou and Yuqing He

Science of The Total Environment, 2022, 829, 154644
DOI: 10.1016/j.scitotenv.2022.154644

The catalytic CO oxidative coupling to dimethyl oxalate on Pd clusters anchored on defected graphene: A theoretical study

Lixia Ling, Xue Feng, Yueting Cao, Ping Liu, Maohong Fan, Riguang Zhang and Baojun Wang

Molecular Catalysis, 2018, 453, 100
DOI: 10.1016/j.mcat.2018.04.021

Recent progress in the electrochemical ammonia synthesis under ambient conditions

Runbo Zhao, Hongtao Xie, Le Chang, Xiaoxue Zhang, Xiaojuan Zhu, Xin Tong, Ting Wang, Yonglan Luo, Peipei Wei, Zhiming Wang and Xuping Sun

EnergyChem, 2019, 1, 100011
DOI: 10.1016/j.enchem.2019.100011

The electronegativity modulation of rutile TiO2 nanorods by phosphate and its photocatalytic hydrogen production performance

Hong Wang, Zhongying Liu, Yihai Zhou and Renchun Yang

Materials Letters, 2022, 307, 131056
DOI: 10.1016/j.matlet.2021.131056

Current advances on low dimensional nanohybrids electrocatalysts toward scale-up electrochemical CO2 reduction: A review

A. Arifutzzaman, Mohamed Kheireddine Aroua and Munawar Khalil

Journal of CO2 Utilization, 2024, 83, 102797
DOI: 10.1016/j.jcou.2024.102797

Carbon Dioxide Reduction Mediated by Iron Catalysts: Mechanism and Intermediates That Guide Selectivity

Ruggero Bonetto, Francesco Crisanti and Andrea Sartorel

ACS Omega, 2020, 5, 21309
DOI: 10.1021/acsomega.0c02786

Toward Commercial Carbon Dioxide Electrolysis

Parameswaram Ganji, Rahul Anil Borse, Jiafang Xie, Aya Gomaa Abdelkader Mohamed and Yaobing Wang

Advanced Sustainable Systems, 2020, 4
DOI: 10.1002/adsu.202000096

Machine-Learning assisted screening of double metal catalysts for CO2 electroreduction to CH4

Zixuan Wu, Jiaxiang Liu, Bofang Mu, Xiaoxiang Xu, Wenchao Sheng, Wenquan Tao and Zhuo Li

Applied Surface Science, 2024, 648, 159027
DOI: 10.1016/j.apsusc.2023.159027

Phosphorus Induced Electron Localization of Single Iron Sites for Boosted CO2 Electroreduction Reaction

Xiaohui Sun, Yongxiao Tuo, Chenliang Ye, Chen Chen, Qing Lu, Guanna Li, Peng Jiang, Shenghua Chen, Peng Zhu, Ming Ma, Jun Zhang, Johannes H. Bitter, Dingsheng Wang and Yadong Li

Angewandte Chemie, 2021, 133, 23806
DOI: 10.1002/ange.202110433

Tackling the Inertness of CO2: Facile Activation and Electroreduction on the Metal-Free SiN4C4 Monolayer Sheet

Lei Fang, Caiyun Zhang, Xinrui Cao and Zexing Cao

J. Phys. Chem. C, 2020, 124, 18660
DOI: 10.1021/acs.jpcc.0c06076

Turning the V site in V@2D-BC3N2 complex to high curvature state for efficient CO2 electroreduction to hydrocarbons

Chaozheng He, Yue Yu, Chenxu Zhao and Jinrong Huo

Chinese Chemical Letters, 2023, 34, 107897
DOI: 10.1016/j.cclet.2022.107897

Singlet Oxygen Photosensitization Using Graphene-Based Structures and Immobilized Dyes: A Review

Mohsen Tamtaji, Abhishek Tyagi, Chae Young You, Patrick Ryan Galligan, Hongwei Liu, Zhenjing Liu, Rezvan Karimi, Yuting Cai, Alexander Perez Roxas, Hoilun Wong and Zhengtang Luo

ACS Appl. Nano Mater., 2021, 4, 7563
DOI: 10.1021/acsanm.1c01436

Cu-based nanocatalysts for electrochemical reduction of CO2

Huan Xie, Tanyuan Wang, Jiashun Liang, Qing Li and Shouheng Sun

Nano Today, 2018, 21, 41
DOI: 10.1016/j.nantod.2018.05.001

TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4

Seoin Back and Yousung Jung

ACS Energy Lett., 2017, 2, 969
DOI: 10.1021/acsenergylett.7b00152

Stimulating the Pre-Catalyst Redox Reaction and the Proton–Electron Transfer Process of Cobalt Phthalocyanine for CO2 Electroreduction

Hengyu Li, Jie Wei, Xuya Zhu, Lin Gan, Tao Cheng and Jia Li

J. Phys. Chem. C, 2022, 126, 9665
DOI: 10.1021/acs.jpcc.2c01125

CO2 reduction catalysis on Mo and Nb single atoms anchored to g-C3N4: A DFT investigation

Asad Mahmood

Journal of Molecular Liquids, 2025, 427, 127451
DOI: 10.1016/j.molliq.2025.127451

Theoretical study the electrocatalytic performance and mechanism of novel designed electrocatalyst Ru@2DMs for CO2RR

Linxia Cui, Ke Shi, Mingyuan Zhang, Jiuwen Guo, Zhe Yan, Haigang Hao and Rui Gao

Fuel, 2023, 340, 127541
DOI: 10.1016/j.fuel.2023.127541

Research progress in graphene based single atom catalysts in recent years

Cheng Pan, Sherif El-khodary, Shuang Wang, Qifan Ling, Xun Hu, Lujiang Xu and Shan Zhong

Fuel Processing Technology, 2023, 250, 107879
DOI: 10.1016/j.fuproc.2023.107879

Descriptors for Hydrogen Evolution on Single Atom Catalysts in Nitrogen-Doped Graphene

Victor Fung, Guoxiang Hu, Zili Wu and De-en Jiang

J. Phys. Chem. C, 2020, 124, 19571
DOI: 10.1021/acs.jpcc.0c04432

Single Atom Catalysis for Hydrogen Evolution Reaction using Transition‐metal Atoms Doped g‐C3N3: A Density Functional Theory Study

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

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202203475

The Effect of Organic Additives on the Activity and Selectivity of CO2 Electroreduction: The Role of Functional Groups

Wenbin Xu, Yanling Qiu, Taotao Zhang, Xianfeng Li and Huamin Zhang

ChemSusChem, 2018, 11, 2904
DOI: 10.1002/cssc.201801458

Carbon‐Rich Nonprecious Metal Single Atom Electrocatalysts for CO2 Reduction and Hydrogen Evolution

Tingting Wang, Qidong Zhao, Yuanyuan Fu, Chaojun Lei, Bin Yang, Zhongjian Li, Lecheng Lei, Gang Wu and Yang Hou

Small Methods, 2019, 3
DOI: 10.1002/smtd.201900210

Single Nickel Atoms Anchored on Nitrogen-Doped Graphene as a Highly Active Cocatalyst for Photocatalytic H2 Evolution

Qi Zhao, Jie Sun, Suchun Li, Cunping Huang, Weifeng Yao, Wei Chen, Tao Zeng, Qiang Wu and Qunjie Xu

ACS Catal., 2018, 8, 11863
DOI: 10.1021/acscatal.8b03737

Catalytic Mechanisms and Design Principles for Single‐Atom Catalysts in Highly Efficient CO2 Conversion

Lele Gong, Detao Zhang, Chun‐Yu Lin, Yonghao Zhu, Yang Shen, Jing Zhang, Xiao Han, Lipeng Zhang and Zhenhai Xia

Advanced Energy Materials, 2019, 9
DOI: 10.1002/aenm.201902625

Toward Excellence of Transition Metal‐Based Catalysts for CO2 Electrochemical Reduction: An Overview of Strategies and Rationales

Mengran Li, Sahil Garg, Xiaoxia Chang, Lei Ge, Liye Li, Muxina Konarova, Thomas E. Rufford, Victor Rudolph and Geoff Wang

Small Methods, 2020, 4
DOI: 10.1002/smtd.202000033

Identifying TM-N4 active sites for selective CO2-to-CH4 conversion: A computational study

Xiting Wang, Huan Niu, Xuhao Wan, Jun Wang, Chunguang Kuai, Zhaofu Zhang and Yuzheng Guo

Applied Surface Science, 2022, 582, 152470
DOI: 10.1016/j.apsusc.2022.152470

Importance of Ligand Effects Breaking the Scaling Relation for Core–Shell Oxygen Reduction Catalysts

Seoin Back and Yousung Jung

ChemCatChem, 2017, 9, 3173
DOI: 10.1002/cctc.201700497

Understanding How Atomic Sulfur Controls the Selectivity of the Electroreduction of CO2 to Formic Acid on Metallic Cu Surfaces

Dongyu Liu, Ya Liu and Mingtao Li

J. Phys. Chem. C, 2020, 124, 6145
DOI: 10.1021/acs.jpcc.9b11830

Amorphous Nanomaterials: Emerging Catalysts for Electrochemical Carbon Dioxide Reduction

Menglin Tan, Biao Huang, Lina Su, Xinran Jiao, Fukai Feng, Yixuan Gao, Qianli Huang, Zhiqi Huang and Yiyao Ge

Advanced Energy Materials, 2024, 14
DOI: 10.1002/aenm.202402424

From double‐atom catalysts to single‐cluster catalysts: A new frontier in heterogeneous catalysis

Jin Liu, Dong Cao, Haoxiang Xu and Daojian Cheng

Nano Select, 2021, 2, 251
DOI: 10.1002/nano.202000155

The recent progress of single-atom catalysts on amorphous substrates for electrocatalysis

Cheng’ao Liu, Yanping Cui and Yao Zhou

Energy Mater, 2024, 4
DOI: 10.20517/energymater.2024.41

Design of Single Atom Transition Metal‐Doped and N/P/S‐Modified Graphene TM‐N3S‐PC Catalysts for Efficient CO2 Electrocatalytic Reduction: A DFT Study

MeiJie Jiang, XiaoJuan Liang, YaQiong Guo, JianXiong Wang, XiangYang Liu, JiaJia Yang, DongHui Xu, LaiCai Li and LiuXia Liu

Int J of Quantum Chemistry, 2026, 126
DOI: 10.1002/qua.70137

Defect and Interface Engineering for Aqueous Electrocatalytic CO2 Reduction

Yifei Wang, Peng Han, Ximeng Lv, Lijuan Zhang and Gengfeng Zheng

Joule, 2018, 2, 2551
DOI: 10.1016/j.joule.2018.09.021

The catalytic mechanism of CO2 electrochemical reduction over transition metal-modified 1T'-MoS2 monolayers

Yaoyao Linghu, Tianyue Tong, Chenchen Li and Chao Wu

Applied Surface Science, 2022, 590, 153001
DOI: 10.1016/j.apsusc.2022.153001

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

Fang Liu, Tzuhsiung Yang, Jing Yang, Eve Xu, Akash Bajaj and Heather J. Kulik

Front. Chem., 2019, 7
DOI: 10.3389/fchem.2019.00219

Copper sulfide supported transition metal for CO2 electroreduction

Leyi Yin, Xin Zhang, Yingju Yang, Yiyang Xiao, Jing Liu and Miao Chen

Applied Surface Science, 2025, 709, 163824
DOI: 10.1016/j.apsusc.2025.163824

Can Metal–Nitrogen–Carbon Single-Atom Catalysts Boost the Electroreduction of Carbon Monoxide?

Tianyang Liu, Yu Wang and Yafei Li

JACS Au, 2023, 3, 943
DOI: 10.1021/jacsau.3c00026

First-Principles Insights into the Selectivity of CO2 Electroreduction over Heterogeneous Single-Atom Catalysts

Tianyang Liu, Yu Jing and Yafei Li

J. Phys. Chem. Lett., 2024, 15, 6216
DOI: 10.1021/acs.jpclett.4c01096

Phosphorus Induced Electron Localization of Single Iron Sites for Boosted CO2 Electroreduction Reaction

Xiaohui Sun, Yongxiao Tuo, Chenliang Ye, Chen Chen, Qing Lu, Guanna Li, Peng Jiang, Shenghua Chen, Peng Zhu, Ming Ma, Jun Zhang, Johannes H. Bitter, Dingsheng Wang and Yadong Li

Angew Chem Int Ed, 2021, 60, 23614
DOI: 10.1002/anie.202110433

Copper atom-pair catalyst anchored on alloy nanowires for selective and efficient electrochemical reduction of CO2

Jiqing Jiao, Rui Lin, Shoujie Liu, Weng-Chon Cheong, Chao Zhang, Zheng Chen, Yuan Pan, Jianguo Tang, Konglin Wu, Sung-Fu Hung, Hao Ming Chen, Lirong Zheng, Qi Lu, Xuan Yang, Bingjun Xu, Hai Xiao, Jun Li, Dingsheng Wang, Qing Peng, Chen Chen and Yadong Li

Nature Chem, 2019, 11, 222
DOI: 10.1038/s41557-018-0201-x

Topology-based machine learning for predicting curvature effects in metal-nitrogen-carbon single-atom catalysts

Ge-Hao Liang, Heng-Su Liu, Xi-Ming Zhang, Jian-Feng Li and Shisheng Zheng

Journal of Energy Chemistry, 2025, 105, 608
DOI: 10.1016/j.jechem.2025.02.022

Carbon dioxide desorption intensified by metal atom

Yunsong Yu, Chen Zhang, Chenyang Zhou, Jingfeng Zhang, Zaoxiao Zhang and Geoff G.X. Wang

Intl J of Energy Research, 2022, 46, 1419
DOI: 10.1002/er.7258

Insights into the mechanism in electrochemical CO2 reduction over single-atom copper alloy catalysts: A DFT study

Tianfu Liu, Guohui Song, Xiaoju Liu, Zhou Chen, Yu Shen, Qi Wang, Zhangquan Peng and Guoxiong Wang

iScience, 2023, 26, 107953
DOI: 10.1016/j.isci.2023.107953

Highly selective oxygen reduction to hydrogen peroxide on transition metal single atom coordination

Kun Jiang, Seoin Back, Austin J. Akey, Chuan Xia, Yongfeng Hu, Wentao Liang, Diane Schaak, Eli Stavitski, Jens K. Nørskov, Samira Siahrostami and Haotian Wang

Nat Commun, 2019, 10
DOI: 10.1038/s41467-019-11992-2

Confined-interface-directed synthesis of Palladium single-atom catalysts on graphene/amorphous carbon

Jiangbo Xi, Hongyu Sun, Da Wang, Zheye Zhang, Xianming Duan, Junwu Xiao, Fei Xiao, Limin Liu and Shuai Wang

Applied Catalysis B: Environmental, 2018, 225, 291
DOI: 10.1016/j.apcatb.2017.11.057

Atomically Precise Gold Nanoclusters as Model Catalysts for Identifying Active Sites for Electroreduction of CO2

Hoeun Seong, Vladimir Efremov, Gibeom Park, Hyunwoo Kim, Jong Suk Yoo and Dongil Lee

Angewandte Chemie, 2021, 133, 14684
DOI: 10.1002/ange.202102887

Prospects of non-noble metal single atoms embedded in two-dimensional (2D) carbon and non-carbon-based structures in electrocatalytic applications

Alam Venugopal Narendra Kumar, Subbaiah Muthu Prabhu, Won Sik Shin, Krishna Kumar Yadav, Yongtae Ahn, Magda H. Abdellattif and Byong-Hun Jeon

Coordination Chemistry Reviews, 2022, 467, 214613
DOI: 10.1016/j.ccr.2022.214613

Biphenyl monolayer construction with single transition metal doping as electrocatalysts for conversion CO2 to fuel

Rahadian Zainul, Ali B.M. Ali, Dheyaa J. Jasim, Alaa Dhari Jawad Al- Bayati, Irwanjot Kaur, Abhishek Kumar, Ibrahim Mahariq, Mohd Abul Hasan, Saiful Islam and M.W. Kareem

International Journal of Hydrogen Energy, 2025, 141, 361
DOI: 10.1016/j.ijhydene.2024.08.229

Transition metal anchored on C9N4 as a single-atom catalyst for CO2 hydrogenation: A first-principles study

Jia-Liang Chen, Hui-Jia Hu and Shi-Hao Wei

Chinese Phys. B, 2022, 31, 107306
DOI: 10.1088/1674-1056/ac6158

Nitrogen Electroreduction on Borophene‐Supported Atomic and Diatomic Transition Metals: Stability, Activity and Selectivity Improvements via Defect‐Engineering

Yi‐Bing Sun, Yi‐Qing Liu, Xiang Zhao, Wei‐Wei Wang and Jing‐Shuang Dang

ChemSusChem, 2022, 15
DOI: 10.1002/cssc.202200930

Single transition metal atoms on nitrogen-doped carbon for CO2 electrocatalytic reduction: CO production or further CO reduction?

Chen Guo, Tian Zhang, Xiongyi Liang, Xiangxuan Deng, Wenyue Guo, Zhaojie Wang, Xiaoqing Lu and Chi-Man Lawrence Wu

Applied Surface Science, 2020, 533, 147466
DOI: 10.1016/j.apsusc.2020.147466

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

RETRACTED: Design a promising non-precious electro-catalyst for oxygen reduction reaction in fuel cells

R. Sivaraman, Maria Jade Catalan Opulencia, Ali Majdi, Indrajit Patra, Mohammed Kadhem Abid, Ali Thaeer Hammid and Maryam Derakhshandeh

International Journal of Hydrogen Energy, 2023, 48, 6308
DOI: 10.1016/j.ijhydene.2022.04.241

Electrochemical CO2 Reduction to C1 Products on Single Nickel/Cobalt/Iron‐Doped Graphitic Carbon Nitride: A DFT Study

Chen Guo, Tian Zhang, Xiangxuan Deng, Xiongyi Liang, Wenyue Guo, Xiaoqing Lu and Chi‐Man Lawrence Wu

ChemSusChem, 2019, 12, 5126
DOI: 10.1002/cssc.201902483

Designing the future atomic electrocatalyst for efficient energy systems

Mingzi Sun, Tong Wu and Bolong Huang

Engineering Reports, 2020, 2
DOI: 10.1002/eng2.12327

Atomically dispersed Co atoms on MoS 2 monolayer: A promising high-activity catalyst for CO oxidation

Shangguo Liu and Shiping Huang

Applied Surface Science, 2017, 425, 478
DOI: 10.1016/j.apsusc.2017.07.061

Theoretical Insight on Why N-Vacancy Promotes the Selective Co2 Reduction to Ethanol on Nimn Doped Graphitic Carbon Nitride Sheets

Thantip Roongcharoen, Poobodin Mano, Thanadol Jitwatanasirikul, Pornsawan Sikam, Teera Butburee, Kaito Takahashi and supawadee namuangruk

SSRN Journal, 2022
DOI: 10.2139/ssrn.4066200

Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis

Mufan Li, Kaining Duanmu, Chengzhang Wan, Tao Cheng, Liang Zhang, Sheng Dai, Wenxin Chen, Zipeng Zhao, Peng Li, Huilong Fei, Yuanming Zhu, Rong Yu, Jun Luo, Ketao Zang, Zhaoyang Lin, Mengning Ding, Jin Huang, Hongtao Sun, Jinghua Guo, Xiaoqing Pan, William A. Goddard, Philippe Sautet, Yu Huang and Xiangfeng Duan

Nat Catal, 2019, 2, 495
DOI: 10.1038/s41929-019-0279-6

Theoretical computation of the electrocatalytic performance of CO2 reduction and hydrogen evolution reactions on graphdiyne monolayer supported precise number of copper atoms

Zhen Feng, Yanan Tang, Yaqiang Ma, Yi Li, Yawei Dai, Weiguang Chen, Guang Su, Zhiying Song and Xianqi Dai

International Journal of Hydrogen Energy, 2021, 46, 5378
DOI: 10.1016/j.ijhydene.2020.11.102

Tailoring catalytic properties of V2O3 to propane dehydrogenation through single-atom doping: A DFT study

Jun Zhang, Rui-Jia Zhou, Qing-Yu Chang, Zhi-Jun Sui, Xing-Gui Zhou, De Chen and Yi-An Zhu

Catalysis Today, 2021, 368, 46
DOI: 10.1016/j.cattod.2020.02.023

Transition metal-based single-atom catalysts (TM-SACs); rising materials for electrochemical CO2 reduction

Bishnupad Mohanty, Suddhasatwa Basu and Bikash Kumar Jena

Journal of Energy Chemistry, 2022, 70, 444
DOI: 10.1016/j.jechem.2022.02.045

Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

Lin Ju, Xin Tan, Xin Mao, Yuantong Gu, Sean Smith, Aijun Du, Zhongfang Chen, Changfeng Chen and Liangzhi Kou

Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-25426-5

Dual‐Atom‐Site Sn‐Cu/C3N4 Photocatalyst Selectively Produces Formaldehyde from CO2 Reduction

Bupmo Kim, Dayoung Kwon, Jin‐Ook Baeg, Muthu Austeria P, Geun Ho Gu, Jeong‐Hyeon Lee, Jeehun Jeong, Wooyul Kim and Wonyong Choi

Adv Funct Materials, 2023, 33
DOI: 10.1002/adfm.202212453

Boron‐Activated Single‐Metal‐Site Catalysts Break Adsorption‐Energy Scaling Relations for Robust Bifunctional Oxygen Catalysis

Zhongke Yuan, Jing Li, Zhengsong Fang, Meijia Yang, Linfeng Zhong, Cong Liu, Jingyuan Ma, Zhiping Zeng, Dingshan Yu, Xudong Chen and Liming Dai

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202503936

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

Solid-Diffusion Synthesis of Single-Atom Catalysts Directly from Bulk Metal for Efficient CO2 Reduction

Changming Zhao, Yu Wang, Zhijun Li, Wenxing Chen, Qian Xu, Dongsheng He, Desheng Xi, Qinghua Zhang, Tongwei Yuan, Yunteng Qu, Jian Yang, Fangyao Zhou, Zhengkun Yang, Xiaoqian Wang, Jing Wang, Jun Luo, Yafei Li, Haohong Duan, Yuen Wu and Yadong Li

Joule, 2019, 3, 584
DOI: 10.1016/j.joule.2018.11.008

Hierarchically micro- and meso-porous Fe-N4O-doped carbon as robust electrocatalyst for CO2 reduction

Xiaoshan Wang, Yuanyuan Pan, Hui Ning, Hongmei Wang, Dianliang Guo, Wenhang Wang, Zhongxue Yang, Qingshan Zhao, Bingxing Zhang, Lirong Zheng, Jianling Zhang and Mingbo Wu

Applied Catalysis B: Environmental, 2020, 266, 118630
DOI: 10.1016/j.apcatb.2020.118630

Electronic and geometric determinants of adsorption: fundamentals and applications

Bo Li, Wang Gao and Qing Jiang

J. Phys. Energy, 2021, 3, 022001
DOI: 10.1088/2515-7655/abd295

Wide-temperature NOx removal enabled by synergistic atomically dispersed Ce V dual sites: Activation of the rate-determining step

Pengxin Zeng, Zijian Zhou, Lei Liu, Xin Yu, Xiaowei Liu and Minghou Xu

Journal of Colloid and Interface Science, 2026, 702, 138888
DOI: 10.1016/j.jcis.2025.138888

Supported Noble‐Metal Single Atoms for Heterogeneous Catalysis

Xuning Li, Xiaofeng Yang, Yanqiang Huang, Tao Zhang and Bin Liu

Advanced Materials, 2019, 31
DOI: 10.1002/adma.201902031

Computational Evaluation of Electrocatalytic Nitrogen Reduction on TM Single-, Double-, and Triple-Atom Catalysts (TM = Mn, Fe, Co, Ni) Based on Graphdiyne Monolayers

Dongwei Ma, Zaiping Zeng, Liangliang Liu, Xiaowei Huang and Yu Jia

J. Phys. Chem. C, 2019, 123, 19066
DOI: 10.1021/acs.jpcc.9b05250

Enhanced catalytic activity for methanol synthesis from CO2 hydrogenation by doping indium into the step edge of Rh(211): A theoretical study

Qin Chen, Qiang Ke, Xiuyun Zhao and Xin Chen

Molecular Catalysis, 2023, 542, 113123
DOI: 10.1016/j.mcat.2023.113123

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

Computational design of transition metal and boron co-doped graphyne as electrocatalysts for enhanced CO2 reduction to C2 products

Zongpeng Ding, Aling Ma, YuShan Pang, Hong Xu, Guohong Fan and Mingfu Ye

Molecular Catalysis, 2025, 586, 115416
DOI: 10.1016/j.mcat.2025.115416

Selectivity of CO2, carbonic acid and bicarbonate electroreduction over Iron-porphyrin catalyst: A DFT study

Reza Khakpour, Kari Laasonen and Michael Busch

Electrochimica Acta, 2023, 442, 141784
DOI: 10.1016/j.electacta.2022.141784

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

Living Atomically Dispersed Cu Ultrathin TiO2 Nanosheet CO2 Reduction Photocatalyst

Zaiyong Jiang, Wei Sun, Wenkang Miao, Zhimin Yuan, Guihua Yang, Fangong Kong, Tingjiang Yan, Jiachuan Chen, Baibiao Huang, Changhua An and Geoffrey A. Ozin

Advanced Science, 2019, 6
DOI: 10.1002/advs.201900289

Metal-Nitrogen-doped carbon single-atom electrocatalysts for CO2 electroreduction

Liping Huang, Wenyao Li, Min Zeng, Guanjie He, Paul R. Shearing, Ivan P. Parkin and Dan J.L. Brett

Composites Part B: Engineering, 2021, 220, 108986
DOI: 10.1016/j.compositesb.2021.108986

Recent Progress of Sn‐Based Derivative Catalysts for Electrochemical Reduction of CO2

Feng Cheng, Xinxin Zhang, Kaiwen Mu, Xin Ma, Mingyang Jiao, Zhiheng Wang, Paphada Limpachanangkul, Benjapon Chalermsinsuwan, Ying Gao, Yunhui Li, Zhipeng Chen and Licheng Liu

Energy Tech, 2021, 9
DOI: 10.1002/ente.202000799

Coordinately unsaturated nickel single atom electrocatalyst for efficient CO2 conversion

Wei Zhang, Dong Liu, Tong Liu, Chenglong Ding, Tao Chen, Yanming Li, Xiaokang Liu, Lan Wang, Changli Li, Jingfu He, Tao Ding and Tao Yao

Nano Res., 2023, 16, 10873
DOI: 10.1007/s12274-023-5949-7

Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts

Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran and Zachary W. Ulissi

J. Phys. Chem. Lett., 2019, 10, 4401
DOI: 10.1021/acs.jpclett.9b01428

Single-atom catalysts for CO oxidation, CO2 reduction, and O2 electrochemistry

Wenyu Yuan, Yiyuan Ma, Heng Wu and Laifei Cheng

Journal of Energy Chemistry, 2022, 65, 254
DOI: 10.1016/j.jechem.2021.05.046

Einzelatom‐Elektrokatalysatoren

Chengzhou Zhu, Shaofang Fu, Qiurong Shi, Dan Du and Yuehe Lin

Angewandte Chemie, 2017, 129, 14132
DOI: 10.1002/ange.201703864

Selective hydrogenation of acetylene on graphene-supported non-noble metal single-atom catalysts

Hong-Ying Zhuo, Xiaohu Yu, Qi Yu, Hai Xiao, Xin Zhang and Jun Li

Sci. China Mater., 2020, 63, 1741
DOI: 10.1007/s40843-020-1426-0

In Situ Infrared Spectroscopic Evidence of Enhanced Electrochemical CO2 Reduction and C–C Coupling on Oxide-Derived Copper

Ernest Pahuyo Delmo, Yian Wang, Yihua Song, Shangqian Zhu, Haichuan Zhang, Hongming Xu, Tiehuai Li, Juhee Jang, Yongjun Kwon, Yinuo Wang and Minhua Shao

J. Am. Chem. Soc., 2024, 146, 1935
DOI: 10.1021/jacs.3c08927

Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning

Nan Qu, Mo Chen, Mingqing Liao, Yuan Cheng, Zhonghong Lai, Fei Zhou, Jingchuan Zhu, Yong Liu and Lin Zhang

Materials, 2023, 16, 2633
DOI: 10.3390/ma16072633

Understanding activity and selectivity of metal-nitrogen-doped carbon catalysts for electrochemical reduction of CO2

Wen Ju, Alexander Bagger, Guang-Ping Hao, Ana Sofia Varela, Ilya Sinev, Volodymyr Bon, Beatriz Roldan Cuenya, Stefan Kaskel, Jan Rossmeisl and Peter Strasser

Nat Commun, 2017, 8
DOI: 10.1038/s41467-017-01035-z

Heterogeneous single-atom catalysis

Aiqin Wang, Jun Li and Tao Zhang

Nat Rev Chem, 2018, 2, 65
DOI: 10.1038/s41570-018-0010-1

Ferroelectric Polarization and Single-Atom Catalyst Synergistically Promoting CO2 Photoreduction of CuBiP2Se6

Xingxing Jiang, Jieyao Tan, Dongyu Liu, Yexin Feng, Ke-Qiu Chen, Elena A. Kazakova, Andrey S. Vasenko and Evgueni V. Chulkov

J. Phys. Chem. Lett., 2024, 15, 3611
DOI: 10.1021/acs.jpclett.4c00687

Copper-based electro-catalytic nitrate reduction to ammonia from water: Mechanism, preparation, and research directions

Jinshan Wei, Yi Li, Hexing Lin, Xihui Lu, Chucheng Zhou and Ya-yun Li

Environmental Science and Ecotechnology, 2024, 20, 100383
DOI: 10.1016/j.ese.2023.100383

Multifunctional design of single-atom catalysts for multistep reactions

Zechuan Xu, Qingcheng Zhang, Zaimei Huang, Heng Chen, Jian Zhang, Wei Chen, Ge Meng and Dingsheng Wang

Sci. China Chem., 2023, 66, 1241
DOI: 10.1007/s11426-022-1427-0

Main‐Group s‐Block Element Lithium Atoms within Carbon Frameworks as High‐Active Sites for Electrocatalytic Reduction Reactions

Hao Huang, Shi Chen, Peng Jiang, Yang Yang, Changlai Wang, Wei Zheng, Zhiyu Cheng, Minxue Huang, Lin Hu and Qianwang Chen

Adv Funct Materials, 2023, 33
DOI: 10.1002/adfm.202300475

Toward efficient single-atom catalysts for renewable fuels and chemicals production from biomass and CO2

Yubing Lu, Zihao Zhang, Huamin Wang and Yong Wang

Applied Catalysis B: Environmental, 2021, 292, 120162
DOI: 10.1016/j.apcatb.2021.120162

Theoretical Insights into the Adsorption–Electrochemical Reduction Mechanism of Uranyl on Fe–N4–C Catalysts

Zhen Zhao, Chonghui Jiang, Yuxiang Sheng, Zixin Wang, Yang-Gang Wang and Jing Su

Inorg. Chem., 2026, 65, 6026
DOI: 10.1021/acs.inorgchem.5c05642

Single‐atom catalysis for carbon neutrality

Ligang Wang, Dingsheng Wang and Yadong Li

Carbon Energy, 2022, 4, 1021
DOI: 10.1002/cey2.194

Ultralow Overpotential of Hydrogen Evolution Reaction using Fe‐Doped Defective Graphene: A Density Functional Study

Juhyung Lim, Seoin Back, Changhyeok Choi and Yousung Jung

ChemCatChem, 2018, 10, 4450
DOI: 10.1002/cctc.201800635

Isolated Ni Atoms Enable Near-Unity CH4 Selectivity for Photothermal CO2 Hydrogenation

Fazal Raziq, Chengyang Feng, Miao Hu, Shouwei Zuo, Mohammad Ziaur Rahman, Yayu Yan, Qiao-Hong Li, Jorge Gascon and Huabin Zhang

J. Am. Chem. Soc., 2024, 146, 21008
DOI: 10.1021/jacs.4c05873

Strong Spin Polarization Effect of Atomically Dispersed Metal Site Boosts the Selective Photocatalytic Nitrobenzene Hydrogenation to Aniline over Graphitic Carbon Nitride

Chaoyuan Deng, Shijie Xie, Youji Li, Yukun Zhao, Peng Zhou, Hua Sheng, Hongwei Ji, Chuncheng Chen and Jincai Zhao

J. Phys. Chem. A, 2023, 127, 2787
DOI: 10.1021/acs.jpca.3c00634