Band structure engineering, optical, transport, and photocatalytic properties of pristine and doped Nb3O7(OH): a systematic DFT study

Wilayat Khan, Alishba Tariq, Jan Minar, Sawera Durrani, Abdul Raziq, Sikander Azam and Khalid Saeed

RSC Adv., 2025, 15, 2452
DOI: 10.1039/D4RA08019J

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

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

Axial heteroatom (P, S and Cl)-decorated Fe single-atom catalyst for the oxygen reduction reaction: a DFT study

Qian Xue, Xuede Qi, Kun Li, Yi Zeng, Feng Xu, Kai Zhang, Xueqiang Qi, Li Li and Andreu Cabot

RSC Adv., 2024, 14, 16379
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Visible light driven (VLD) reduced TiO2−x nanocatalysts designed by inorganic and organic reducing agent-mediated solvothermal methods for electrocatalytic and photocatalytic applications

Sadaf Jamil, Naila Jabeen, Fatima Sajid, Latif U. Khan, Afia Kanwal, Manzar Sohail, Muhammad Zaheer and Zareen Akhter

RSC Adv., 2024, 14, 24092
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Theoretical investigation of N and O coordination effects on the bifunctional oxygen electrocatalytic activity of Co-based single-atom catalysts

Linlin Zhang, Nan Chen, Hongbo Wu, Zhen Gao, Yanning Wang and Kai Xiong

New J. Chem., 2025, 49, 11667
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An imidazolate framework-derived single-atom nickel catalyst for the reduction of CO2 to CO

Yuting Li, Dandan Wang, Yuqin Ma, Fangbin Liu, Hongji Li, Qigming Xu and Haijiao Xie

New J. Chem., 2025, 49, 7249
DOI: 10.1039/D5NJ00260E

Unveiling the mechanism of CO2 electroreduction to C1 and C2 products of ordered double transition metal MXenes

Romana Khanam, Syed Fozia and Manzoor Ahmad Dar

Sustainable Energy Fuels, 2024, 8, 5595
DOI: 10.1039/D4SE00582A

Boosting electrochemical urea synthesis via nitrous oxide and carbon oxide coupling over homonuclear dual-atom catalysts: a computational study

Song Lu, Jiasheng Chen, Yi Ding, Jiadi Ying, Tiancun Liu, Qi Shen and Zhixin Yu

Inorg. Chem. Front., 2025, 12, 7055
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Harnessing the Potential of MXenes for Electrochemical Nitrogen and Carbon Dioxide Reduction Reactions: Recent Advances Based on First-Principles Simulations

Romana Khanam, Mudasir Dar, Malik Wahid, Gulzar A. Bhat and Manzoor Ahmad Dar

ACS Appl. Nano Mater., 2026, 9, 3552
DOI: 10.1021/acsanm.6c00292

Advances in Electrochemical CO2 Reduction: A Review and Perspective on Structure–Performance Relationships

Jyotiraditya Sikder, Jithul KP and Jay Pandey

Energy Fuels, 2026
DOI: 10.1021/acs.energyfuels.5c06231

Recent progress in Cu-based electrocatalysts for CO2 reduction

Ruo-Zheng Xiong, Hui-Min Xu, Hong-Rui Zhu, Zhi-Jie Zhang and Gao-Ren Li

Chemical Engineering Journal, 2025, 505, 159210
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The Highly Enhanced Efficiency of the Photocatalytic Reduction of CO2 over Bi2WO6 Nanosheets by NaOH Microregulation

Chao Song, Yangang Sun, Li Zhang, Shuang Liu, Jinguo Wang, Wei An, Yong Men and Zhenrong Yan

Processes, 2023, 11, 2827
DOI: 10.3390/pr11102827

Advances in supported Nickel single-atom catalysts for CO2 Valorization: Synthesis, applications and stability enhancement

Fathin Nasyuha Razali, Khairul Naim Ahmad, Salma Samidin, Wan Nor Roslam Wan Isahak, Muhammad Zulhaziman Mat Salleh and Siti Sarahah Sulhadi

International Journal of Hydrogen Energy, 2025, 167, 150940
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Coupled metal atomic pairs for synergistic electrocatalytic CO2 reduction

Xinyu Zhan, Xinyi Fan, Weixiang Li, Xinyi Tan, Alex W. Robertson, Umer Muhammad and Zhenyu Sun

Matter, 2024, 7, 4206
DOI: 10.1016/j.matt.2024.09.013

Theoretical investigation of fluorine-decorated gallium nitride monolayers with vacancy and doping defects

D.S. Gomes and S. Azevedo

Physica B: Condensed Matter, 2024, 676, 415666
DOI: 10.1016/j.physb.2024.415666

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

First-Principles Insight into the Mechanistic Study of Electrochemical Cyanide Reduction Reaction on Post-Transition Metal Based Single-Atom Catalysts Anchored by Phthalocyanine Nanosheets

Kuang-Yen Chiu, Chen-Hao Fan, Chih-Wei Hsu and Hui-Lung Chen

ACS Appl. Nano Mater., 2024, 7, 9909
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Unraveling the Mechanism of Oxygen Electrocatalysis on Transition Metal‐Free Single‐Atom‐Doped Holey Graphyne

Romana Khanam, Anjumun Rasool and Manzoor Ahmad Dar

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202500167

Driving CO2 Conversion to C1 and C2 Products on Single-Atom Catalysts: Recent Experimental and Theoretical Insights

Afshana Hassan, Mudasir Dar and Manzoor Ahmad Dar

ACS Appl. Mater. Interfaces, 2025, 17, 53056
DOI: 10.1021/acsami.5c11447

Zn and Cu doped Si-, C-, BP- and AlP-nanocages and nanotubes as catalysts for processes of CO2 reduction reaction

Fadhil F. Sead, Farag M. A. Altalbawy, Nawfal Yousif Jamil, Ahmed Salih Sahib, Zahraa Saad Abdulali, Mariem Alwan, Mahmood Jawad, Hiba Mushtaq, Aseel Smerat and Wang Baoo

Chemical Product and Process Modeling, 2026
DOI: 10.1515/cppm-2025-0142

Single-Atom-Functionalized Covalent Organic Frameworks for Efficient CO2 Conversion: Electronic Structure Insights from First-Principles Simulations

Shahid Salam Bhat, Anjumun Rasool and Manzoor Ahmad Dar

J. Phys. Chem. C, 2025
DOI: 10.1021/acs.jpcc.5c04099

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

Tuning the Selectivity Switch for CO2 Reduction: The Role of Coordination-Induced Conformational Locking on Sn Single-Atom Catalysts

Qing Chen, Xiaolei Yuan, Ming Ge, Yanfeng Tang and Xiaorong Zhu

J. Phys. Chem. C, 2026, 130, 3308
DOI: 10.1021/acs.jpcc.5c08230

Revealing the Joint Contribution of Potential and Water Molecules to the High CO2RR Activity of a Single Nickel Atom Catalyst

Siyuan Liu, Zengxuan Chen, Maohuai Wang, Shoufu Cao, Yitong Yin, Huashuo Zhang, Zhaojie Wang, Shuxian Wei, Weifeng Lyu and Xiaoqing Lu

ACS Appl. Nano Mater., 2025, 8, 11484
DOI: 10.1021/acsanm.5c01569

Unraveling the mechanism of hydrogen production from ammonia oxidation on C2N-supported transition metal dimers

Yuyao Wu, Wenkai Chen and Wei Lin

International Journal of Hydrogen Energy, 2026, 231, 154883
DOI: 10.1016/j.ijhydene.2026.154883

Investigating the Impact of Stress on the Optical Properties of GaN-MX2 (M=Mo, W; X=S, Se) Heterojunctions Using the First Principles

Xu-Cai Zhao, Meng-Yao Dai, Fu-Mei Lang, Can Zhao, Qiao-Yue Chen, Li-Li Zhang, Yi-Neng Huang, Hai-Ming Lu and Xiao-Chuan Qin

Catalysts, 2024, 14, 732
DOI: 10.3390/catal14100732