Boosting the CO2 reduction activity of Cu double-atom catalysts through coordination environment engineering

Seerat Amin, Sailaja Krishnamurty and Manzoor Ahmad Dar

Sustainable Energy Fuels, 2025, 9, 5589
DOI: 10.1039/D5SE01004G

p–d Orbital coupling in silicon-based dual-atom catalysts for enhanced CO2 reduction: insight into electron regulation of active center and coordination atoms

Meijie Wang, Yaowei Xiang, Yuxing Lin, Yang Sun, Zi-zhong Zhu, Shunqing Wu and Xinrui Cao

J. Mater. Chem. A, 2024, 12, 31902
DOI: 10.1039/D4TA06642A

Enhanced electrocatalytic activity for nitrobenzene reduction via p–d orbital hybridization in single- and dual-atom catalysis

Mingqiang Liu, Yi Yang, Xiaoqing Gong, Yuanyuan Yu, Xiaohong Song and Kefeng Xie

Nanoscale, 2026, 18, 3682
DOI: 10.1039/D5NR04666A

Breaking scaling relations and boosting ammonia synthesis in nitrogen reduction with V-containing heteronuclear double metal atoms

Bingling He, Mingyang Ren, Liying Zhang, Peng Lv, Mengyin Liu, Song Ye and Yu Jia

J. Mater. Chem. A, 2025, 13, 2093
DOI: 10.1039/D4TA06358A

Unlocking the potential of alkaline-earth metal active centers for nitrogen activation and ammonia synthesis: the role of s–d orbital synergy

Donghai Wu, Jiarui Wu, Haobo Li, Wenjing Lv, Yanhao Song, Dongwei Ma and Yu Jia

J. Mater. Chem. A, 2024, 12, 4278
DOI: 10.1039/D3TA07311D

Multistep screening of transition-metal-based homonuclear double-atom catalysts to unravel the electronic origin of their activity and selectivity challenges for nitrogen reduction

Anjumun Rasool and Manzoor Ahmad Dar

Catal. Sci. Technol., 2024, 14, 5687
DOI: 10.1039/D4CY00480A

Theoretical and machine learning exploration of electronic factors governing Ni-centered CO2 reduction catalysts

Shitong Nie, Lin Tao, Honglei Yu, Davoud Dastan, Wensen Wang, Lili Hong, Lixiang Li, Baigang An and Yaqiong Su

Phys. Chem. Chem. Phys., 2025, 27, 21810
DOI: 10.1039/D5CP02458G

Graphene-based iron single-atom catalysts for electrocatalytic nitric oxide reduction: a first-principles study

Haobo Li, Donghai Wu, Jiarui Wu, Wenjing Lv, Zhiyao Duan and Dongwei Ma

Nanoscale, 2024, 16, 7058
DOI: 10.1039/D4NR00028E

Multi-atomic loaded C2N1 catalysts for CO2 reduction to CO or formic acid

Yimeng Sun, Lin Tao, Mingjie Wu, Davoud Dastan, Javed Rehman, Lixiang Li and Baigang An

Nanoscale, 2024, 16, 9791
DOI: 10.1039/D4NR01082E

Defective boron nitride nanosheets: an efficient non-metal catalyst for electrochemical reduction of NO to NH3

Ping Zhu and Zhe Xu

New J. Chem., 2023, 47, 20322
DOI: 10.1039/D3NJ03921H

Carbon doped hexagonal boron nitride as an efficient metal-free catalyst for NO capture and reduction

Jiali Nie, Ying Li, Dongyue Gao, Yi Fang, Jing Lin, Chengchun Tang and Zhonglu Guo

Phys. Chem. Chem. Phys., 2024, 26, 2539
DOI: 10.1039/D3CP04718K

Single and dual-atom catalysts towards electrosynthesis of ammonia and urea: a review

Wenyu Luo, Jiawei Liu, Yue Hu and Qingyu Yan

Nanoscale, 2024, 16, 20463
DOI: 10.1039/D4NR02387K

Low-coordinated Pd metallene promotes the electrochemical reduction of nitrite to ammonia

Wenhuan Qu, Tingting Wu, Jingxuan Wang, Xiaoxu Liu, Ye Tian and Ke Chu

New J. Chem., 2024, 48, 4346
DOI: 10.1039/D4NJ00098F

Graphene-supported MN4 single-atom catalysts for multifunctional electrocatalysis enabled by axial Fe tetramer coordination

Lulu Gao, Donghai Wu, Silu Li, Haobo Li and Dongwei Ma

Journal of Colloid and Interface Science, 2024, 676, 261
DOI: 10.1016/j.jcis.2024.07.132

DFT Study of the ORR Catalytic Activity of As‐Doped and As‐N Co‐Doped Graphene Substrates

Xiaoliang Zhang, Tingting Chen, Jinmin Guo, Weiwei Shao, Hongfeng Yan, Bingling He, Wei Song, Qingling Meng, Jinlong Wang and Xiao‐Chun Li

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202401080

Density functional theory and machine learning method for the rapid screening of dual-atom catalysts in N2 electroreduction

Qingchen Li, Nan Xia, Yaping Zhu, Yan Gao, Yahui Liu and Haifeng Wang

Chemical Engineering Journal, 2025, 515, 163947
DOI: 10.1016/j.cej.2025.163947

Theoretical Comparison Between Noble Metal (Pd or Ru)-Doped GeS2 Monolayers as Sensitive Materials upon C4F7N Decomposed Gases

Xinyu Guo, Shouxiao Ma, Yun Liu and Hao Cui

Inorganics, 2025, 13, 348
DOI: 10.3390/inorganics13110348

First-Principles Study of Bimetallic Pairs Embedded on Graphene Co-Doped with N and O for N2 Electroreduction

Haozhe Dong, Hao Sun, Guanru Xing, Shize Liu, Xuemei Duan and Jingyao Liu

Molecules, 2024, 29, 779
DOI: 10.3390/molecules29040779

Cascading of Thermocatalysis and Electrocatalysis for Enhanced Nitrogen Reduction on the Dual-Atom Cobalt Catalyst

Xing Fan, Jianhua Wang, Jiangdong Bo, Zhengda Chen, Guoxin Zhang, Xinying Yang, Jiangbo Lu, Yongfeng Wang and Haiping Lin

J. Phys. Chem. Lett., 2025, 16, 6447
DOI: 10.1021/acs.jpclett.5c01120

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

Progress, challenges, and prospects with electrocatalyst (From transition metal oxides to dual-atom catalysts) for oxygen reduction reaction

Teddy Mageto, Sanket Bhoyate, Anuj Kumar and Ram K. Gupta

Molecular Catalysis, 2024, 562, 114196
DOI: 10.1016/j.mcat.2024.114196

Nb-embedded Janus WSSe monolayer as a resistive or Schottky gas sensor upon CO, HCHO and C2H3Cl in dry transformers: a first-principles investigation

Dan He, Guangming Li, Wen Cao and Hao Cui

Physics Letters A, 2025, 553, 130669
DOI: 10.1016/j.physleta.2025.130669

Bimetal‐Doped Boron Nitride Electrocatalyst for Nitrogen Reduction Reaction: A Theoretical Design

Hongyun Cui, Shilong Li, Yanhui Tang, Min Pu and Ming Lei

Small, 2026
DOI: 10.1002/smll.202512833

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

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

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

Synergetic effect of vacancy and dual-metals on defective V2CO2 MXene as efficient catalysts for nitrogen reduction reaction

Cuiping Shao, Wenjie Wang and Yuwen Cheng

Applied Surface Science, 2024, 665, 160295
DOI: 10.1016/j.apsusc.2024.160295

Recent advances and challenges of double-atom catalysts in diverse environmental applications: A state-of-the-art review

Tong Hu, Wenjun Zhou and Wangwang Tang

Coordination Chemistry Reviews, 2025, 532, 216545
DOI: 10.1016/j.ccr.2025.216545

Theoretical investigation of noble metal (Rh- and Pd-) doped Janus ZrSSe monolayer application for XLPE decomposition gas detection

Liang Cao, Hailong Wu and Hao Cui

Environmental Research, 2025, 282, 122034
DOI: 10.1016/j.envres.2025.122034

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

Cheng He, Jianglong Ma, Shen Xi and Wenxue Zhang

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

Diatomic nitrogen-fixation electrocatalysts supported on graphitic carbon nitride achieve significantly low over potentials

Zheng-Yun Xiong, Wen-qing Hong, WangDong Zeng, Zhi-Min Ao and Ying Xu

Vacuum, 2025, 232, 113888
DOI: 10.1016/j.vacuum.2024.113888

Engineering coordination environment of Pt adsorbed Zr2CS2 for high-performance supercapacitor

Peng-Fei Liu, Rui-Zhou Zhang, Xiao-Hong Li and Hong-Ling Cui

Journal of Energy Storage, 2026, 161, 121951
DOI: 10.1016/j.est.2026.121951

Efficient hydrogen splitting via single atom catalysts supported on Zn12O12 nanocage for sustainable clean fuel production

Ali Hussain, Muhammad Yar, Rayed S. Alshareef, Tariq Mahmood, Khurshid Ayub, R. Nawaz, Muhammad Yasin and Mazhar Amjad Gilani

International Journal of Hydrogen Energy, 2024, 58, 806
DOI: 10.1016/j.ijhydene.2024.01.144

Noble metal (Pd and Pt)-doped ZrSe2 monolayer as promising gas sensing materials upon C4F7N decomposed species: A first-principles study

Shaohua Hu, Hailong Wu and Hao Cui

Inorganic Chemistry Communications, 2025, 181, 115159
DOI: 10.1016/j.inoche.2025.115159

Re3(C6O6)2 monolayer: a promising metal–organic framework-based electro-catalyst for N2 reduction reaction

Honglan Li, Lei Yang and Xinglin Yang

Struct Chem, 2025, 36, 1331
DOI: 10.1007/s11224-025-02449-y

Superiority of Ru over Pd doping in GeS monolayer for adsorption and sensing C4F7N decomposition gases: Insights from first-principles calculations

Fu Li, Hailong Wu, Shaoming Jiang and Hao Cui

Computational and Theoretical Chemistry, 2026, 1260, 115770
DOI: 10.1016/j.comptc.2026.115770

Noble Metal (Pt, Au)-Doped PdS2 Monolayer as a Promising Candidate for O3 Sensing in Air-Insulated Switchgears from First-Principles Investigations

Gang Wu, Zijun Guo, Si Ying, Tian Yuan, Xida Chen, Jingqi Li, Zhuo Wei, Guotai Yang, Jianliang Guo, Yujia Gong and Hao Cui

ACS Omega, 2025
DOI: 10.1021/acsomega.5c09105

A high selective and permeable C7N6 monolayer membrane for H2 purification: First-principles and molecular dynamics simulations

Zhiyong Liu, Qihua Hou, Xueshi Wei, Wentao Guo, Xinli Li and Yongliang Yong

Surfaces and Interfaces, 2024, 44, 103764
DOI: 10.1016/j.surfin.2023.103764

Metal-organic framework-derived diatomic catalysts for environmental remediation: Synthesis, applications and improvement strategies

Tong Hu, Wenjun Zhou and Wangwang Tang

Coordination Chemistry Reviews, 2025, 526, 216357
DOI: 10.1016/j.ccr.2024.216357

Effect of strain engineering on the highly controllable H2 purification performance of graphenylene-like boron nitride membranes: DFT calculations and MD simulations

Wentao Guo, Qihua Hou, Zhiyong Liu, Yongliang Yong, Hongling Cui, Shaobo Huang, Xinli Li and Xiaohong Li

Surfaces and Interfaces, 2024, 54, 105112
DOI: 10.1016/j.surfin.2024.105112

High-throughput screening and research of nitrogen reduction on 2D metal–organic framework: First-principles study

Zheng-Yun Xiong, Wen-qing Hong, Yu Qing Zhao, Wen Jin Yin and Ying Xu

Applied Physics Letters, 2025, 126
DOI: 10.1063/5.0221872

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

Yuwen Cheng, Cuiping Shao and Wenjie Wang

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

A theoretical investigation of SnZn dual-atom catalysts with different coordination environments for CO2 hydrogenation to HCOOH

Xiaotao Liang, Yang Huohai, Yingjie Feng, Qingrui Zhao, Jing Feng, Qiang Ke and Xin Chen

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 689, 133703
DOI: 10.1016/j.colsurfa.2024.133703

An Amorphization-Engineered Catalyst for Electrocatalytic Reduction of Nitric Oxide to Ammonia

Baixing Liu, Youjun Yu, Guike Zhang and Ke Chu

Inorg. Chem., 2023, 62, 20923
DOI: 10.1021/acs.inorgchem.3c03986

Addressing the Activity and Selectivity Challenges for CO2 Reduction via Transition‐Metal‐Free Homo‐ and Hetero‐Biatomic Catalysts Embedded in Two‐Dimensional Networks

Afshana Hassan and Manzoor Ahmad Dar

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400299

Bimetallic synergistic catalysts based on two-dimensional carbon-rich conjugated frameworks for nitrate electrocatalytic reduction to ammonia: catalyst screening and mechanism insights

FengLing Luo and Ling Guo

Nanotechnology, 2024, 35, 125201
DOI: 10.1088/1361-6528/ad1649

Cu-based dual-atom alloy catalysts for efficient nitrogen electroreduction to ammonia

Yufei Wang, Jiahang Li, Donghai Wu, Yanwei Luo and Dongwei Ma

Fuel, 2026, 413, 138270
DOI: 10.1016/j.fuel.2026.138270

First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers

Shuichao Hu, Song Liu, Helin Ye, Hua Deng, Jian Hu and Hao Cui

Computational and Theoretical Chemistry, 2023, 1229, 114344
DOI: 10.1016/j.comptc.2023.114344

Electronic and optical properties of doped monolayer MoS2 under shear deformation

Xuewen Gao, Ying Wang, Qing Su, Nan Yang, Guili Liu and Guoying Zhang

Surface Science, 2024, 746, 122502
DOI: 10.1016/j.susc.2024.122502

Density Functional Theory Study of Nitrogen Fixation Electrocatalysts Based on Two-Dimensional Conjugated Metal–Organic Frameworks

Zheng-Yun Xiong, Ying Xu, An Yu Bao, Wei Sheng and Jie Zhan

ACS Appl. Nano Mater., 2024, 7, 4220
DOI: 10.1021/acsanm.3c05754

Mechanistic insights into coordination engineering of dual-atom catalysts on B-N-doped graphene toward efficient nitrogen reduction

Cheng He, Lingfeng Wang and Wenxue Zhang

Applied Surface Science, 2026, 726, 165867
DOI: 10.1016/j.apsusc.2026.165867

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

First-Principles Study of Bonding-Driven Selectivity in CO2 Electroreduction on Metal–Nitrogen–Carbon Catalysts

Meixu Lu, Lin Tao, Yaqiong Su, Yimeng Sun, Davoud Dastan, Javed Rehman, Han Zhang, Hongwei Zhao, Lixiang Li and Baigang An

J. Phys. Chem. C, 2026, 130, 326
DOI: 10.1021/acs.jpcc.5c07261

CO2 electroreduction on single atom catalysts: Role of the local coordination

Simon Emken, Giovanni Di Liberto and Gianfranco Pacchioni

Electrochimica Acta, 2024, 499, 144714
DOI: 10.1016/j.electacta.2024.144714

Insights into the cooperative interaction of cage-type graphene-based Fe, Mo dual atom catalysts in nitrogen reduction reaction

Quan Zhang, Dan Jiang, Anqi Yang, Muneerah Alomar, Lei Liu, Bingqi Hu, Qiaorui Wang and Li-Long Zhang

Materials Today Communications, 2024, 41, 111015
DOI: 10.1016/j.mtcomm.2024.111015

Revolutionizing heterogeneous catalysis: Dual-atom catalysts as the next frontier in green chemistry

Wen Jiang, Qiang Xiao, Weidong Zhu and Fumin Zhang

Fuel, 2025, 396, 135262
DOI: 10.1016/j.fuel.2025.135262

DFT study of oxygen reduction reaction catalyzed by Fe–Zn dual-atom Co-anchored on N doped carbon structures decorated with axial ligands

Ning Wang, Jialu Li, Siyu Gan, Xihao Chen, Guangzhao Wang, Bingke Li and Tianhang Zhou

International Journal of Hydrogen Energy, 2025, 113, 231
DOI: 10.1016/j.ijhydene.2025.02.447

Study of a Fe₂N₄@graphene catalyst for electrocatalytic nitrogen reduction

Xu Tang, Peng Qiu and Zhengbing Xia

International Journal of Electrochemical Science, 2025, 20, 100911
DOI: 10.1016/j.ijoes.2024.100911

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

Yao Su, Xinlu Cheng and Hong Zhang

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

Unlocking the Size-Dependent mechanism of CO2 reduction on Carbon-Supported Nin clusters

Yimeng Sun, Lin Tao, Meixu Lu, Xin Quan, Mingjie Wu, Javed Rehman, Nan Wang, Lixiang Li and Baigang An

Fuel, 2026, 423, 139263
DOI: 10.1016/j.fuel.2026.139263

Electroreduction of Nitrite to Ammonia over a Cobalt Single-Atom Catalyst

Hongyan Zhao, Jiaqi Xiang, Zeyi Sun, Shiyao Shang and Ke Chu

ACS Sustainable Chem. Eng., 2024, 12, 2783
DOI: 10.1021/acssuschemeng.3c07388

The first principles study of the dual-atom catalyst based on g-C3N5 for efficient nitrogen fixation

Tianbao Wu, Xueping Fan, Chao Wang, Lu Wu, Yulian Bai and Guozhi Jia

Applied Surface Science, 2025, 682, 161648
DOI: 10.1016/j.apsusc.2024.161648

Highly efficient H2 separation and purification performance of C7N6 membranes with strain modulation: DFT calculations and MD simulations

Zhiyong Liu, Wentao Guo, Qihua Hou, Xinxin Wang, Xinli Li, Xiaohong Li and Yongliang Yong

J. Phys. D: Appl. Phys., 2025, 58, 175303
DOI: 10.1088/1361-6463/adbf2b

Advancements and insights into single-atom catalysts for environmental and energy applications

Xiaoyu Qiu, Ruiyi Ren, Bingquan Wang, Rui Wang and Ivan Kozhevnikov

Renewable and Sustainable Energy Reviews, 2025, 218, 115842
DOI: 10.1016/j.rser.2025.115842