Graphene-based single-atom catalysts for electrochemical CO2 reduction: unraveling the roles of metals and dopants in tuning activity

Colin Gallagher, Manish Kothakonda and Qing Zhao

Phys. Chem. Chem. Phys., 2025, 27, 5464
DOI: 10.1039/D4CP04212C

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

Bio-waste derived Ni single-atom catalysts with Ni-pyridine-N4 active sites for efficient N-alkylation of alcohols and amines

Yuxin Zhu, Qiudi Zhu, Youjuan Tan, Hongqin Wang, Xuefei Liu, Wei Gong, Dongdong Ye and Xianglin Pei

Green Chem., 2025, 27, 6607
DOI: 10.1039/D5GC00434A

Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation

Aditya Nandy, Husain Adamji, David W. Kastner, Vyshnavi Vennelakanti, Azadeh Nazemi, Mingjie Liu and Heather J. Kulik

ACS Catal., 2022, 12, 9281
DOI: 10.1021/acscatal.2c02096

Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation

Chaowei Si, Min Yang and Bo Li

J. Phys. Chem. C, 2022, 126, 18275
DOI: 10.1021/acs.jpcc.2c03996

Efficient and Homogenous Precipitation of Sulfur Within a 3D Electrospun Heterocatalytic Rutile/Anatase TiO2-x Framework in Lithium–Sulfur Batteries

Ping Feng, Kang Dong, Yaolin Xu, Xia Zhang, Haojun Jia, Henrik Prell, Michael Tovar, Ingo Manke, Fuyao Liu, Hengxue Xiang, Meifang Zhu and Yan Lu

Adv. Fiber Mater., 2024, 6, 810
DOI: 10.1007/s42765-024-00380-1

Single-step conversion of methane-steam to methanol on single-atom Cu1/γ-Al2O3 catalyst prepared via electrostatic anchoring

Hailong Zhang, Xinyi Zhang, Xueke Shi, Xiaoxiong Liu, Juan Liang, Shanshan Li, Shenggui Ma, Xin Xiao, Jiaxiu Guo, Lili Zhang and Mingwu Tan

Applied Catalysis B: Environment and Energy, 2025, 361, 124648
DOI: 10.1016/j.apcatb.2024.124648

Tip-microenvironment engineering of Pd/CNT catalysts for enhanced electrochemical dechlorination

Lu Wang, Shanshan He, Xuedong Zhang and Guoshuai Liu

Journal of Environmental Chemical Engineering, 2025, 13, 119144
DOI: 10.1016/j.jece.2025.119144

Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal–Organic Framework MFU-4l

Patrick Melix and Randall Q. Snurr

J. Phys. Chem. C, 2023, 127, 15227
DOI: 10.1021/acs.jpcc.3c03247

Computational exploration of codoped Fe and Ru single-atom catalysts for the oxygen reduction reaction

Haojun Jia, Chenru Duan, Gianmarco G. Terrones, Ilia Kevlishvili and Heather J. Kulik

Journal of Catalysis, 2025, 448, 116163
DOI: 10.1016/j.jcat.2025.116163

Borrowing Hydrogen Mechanism in Amine Alkylation by Single Atom Nickel Catalysts

Aurore E. F. Denjean, Ainara Nova and David Balcells

ACS Catal., 2024, 14, 11332
DOI: 10.1021/acscatal.4c02182

Unveiling the impact of axial ligands on Fe-N-C complexes through DFT simulation and machine learning analysis

Hong-Yi Wang, Jirui Jin and Mingjie Liu

Artificial Intelligence Chemistry, 2024, 2, 100041
DOI: 10.1016/j.aichem.2023.100041

Revealing Active Sites and Reaction Pathways in Direct Oxidation of Methane over Fe-Containing CHA Zeolites Affected by the Al Arrangement

Peipei Xiao, Lizhuo Wang, Hiroto Toyoda, Yong Wang, Kengo Nakamura, Jun Huang, Ryota Osuga, Maiko Nishibori, Hermann Gies and Toshiyuki Yokoi

J. Am. Chem. Soc., 2024, 146, 31969
DOI: 10.1021/jacs.4c11773

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet and Heather J. Kulik

JACS Au, 2022, 2, 1200
DOI: 10.1021/jacsau.2c00176

Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores

Chenru Duan, Aditya Nandy, Gianmarco G. Terrones, David W. Kastner and Heather J. Kulik

JACS Au, 2023, 3, 391
DOI: 10.1021/jacsau.2c00547

Theory study on catalytic hydrogenation of CO2 to formic acid over Si, N‐doped modified graphene quantum dots supported single atom Fe

Fangfang Li, Xunchao Zhang and Lihua Kang

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27425

Partial oxidation of methane to methyl oxygenates with enhanced selectivity using a single-atom copper catalyst on amorphous carbon support

Hyesung Lee, Choah Kwon, Sekar Vikneshvaran, Sukjun Lee and Sang-Yup Lee

Applied Surface Science, 2023, 639, 158289
DOI: 10.1016/j.apsusc.2023.158289

Benchmarking a Molecular Flake Model on the Road to Programmable Graphene-Based Single-Atom Catalysts

Colin Gallagher, Wali Siddiqui, Tyler Arnold, Carmen Cheng, Eric Su and Qing Zhao

J. Phys. Chem. C, 2024, 128, 2876
DOI: 10.1021/acs.jpcc.3c07681

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

Haojun Jia, Chenru Duan, Ilia Kevlishvili, Aditya Nandy, Mingjie Liu and Heather J. Kulik

ACS Catal., 2024, 14, 2992
DOI: 10.1021/acscatal.3c05506

Determination of Graphene Migration Single Defect Site and Its Electronic Structure with Various Sizes

Zhijian Mao

Journal of Nanoelectronics and Optoelectronics, 2022, 17, 1231
DOI: 10.1166/jno.2022.3317

Graphene-Supported Single-Atom Ni as High-Performance Catalyst for Direct Methane-to-Methanol Conversion

Fei Ying, Bo Zhao, Zhixin Ren and Jing Xie

J. Phys. Chem. C, 2023, 127, 19527
DOI: 10.1021/acs.jpcc.3c04213

Coordination environment manipulation of single atom catalysts: Regulation strategies, characterization techniques and applications

Wentao Zhang, Yue Zhao, Wenguang Huang, Tianyin Huang and Bingdang Wu

Coordination Chemistry Reviews, 2024, 515, 215952
DOI: 10.1016/j.ccr.2024.215952