Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlandites

Maksim Sokolov, Katharina Doblhoff-Dier and Kai S. Exner

Phys. Chem. Chem. Phys., 2024, 26, 22359
DOI: 10.1039/D4CP01792G

Data-guided design of double-atom catalysts for enhanced electrocatalytic performance

Chenyang Wei, Wenbo Mu, Hongyuan Zhang, Zhenghui Liu and Tiancheng Mu

J. Mater. Chem. A, 2025, 13, 26509
DOI: 10.1039/D5TA03021H

Transition-metal-embedded boron-doped graphene for reduction of CO2 to HCOOH

Sudatta Giri, Purushothaman Manivannan and Debolina Misra

Phys. Chem. Chem. Phys., 2025, 27, 10660
DOI: 10.1039/D5CP01427A

Rational design of metal-single-atom decorated CaTaO2N as multifunctional photocatalysts for water splitting and CO2 reduction

Anjie Yue, Huan Zhang, Yue Liu and Xin Zhou

Phys. Chem. Chem. Phys., 2026, 28, 4716
DOI: 10.1039/D5CP05040E

Synergizing advanced materials and artificial intelligence for next-generation carbon capture, utilization, and storage (CCUS): a review

Somia Mazhar, Muhammad Waseem Mumtaz, Mohamed El Oirdi, Hamid Mukhtar, Muhammad Asam Raza, Mohd Farhan, Mohammad Aatif and Ghazala Muteeb

RSC Adv., 2026, 16, 2621
DOI: 10.1039/D5RA07338C

Contemporary Progress on Single‐Atom Electrocatalysts for H2 Evolution and CO2 Reduction Reaction: Insights, Bottlenecks, and Perspectives

Jit Satra, Suraj Goswami, Shankab J. Phukan, Chanchal Bhaumik, Susanta Ghanta, Bholanath Pakhira, Somenath Garai, Manas Roy and Tarun Kumar Misra

Chemistry An Asian Journal, 2025, 20
DOI: 10.1002/asia.202500841

Theoretical evaluation of M/H-magadiite and Al modified M/H-[Al]-magadiites single-atom catalysts (M = Ag, Au, Pd, and Pt)

Monize F. Tôrres, Márcio F. Santos, Bruna Nádia N. Silva, Muhammad Adnan Saqlain, Florence P.N. Antunes, Heloise O. Pastore and Alexandre A. Leitão

Surface Science, 2024, 748, 122541
DOI: 10.1016/j.susc.2024.122541

MXene‐Supported Single‐Atom Electrocatalysts

Jianan He, Joshua D. Butson, Ruijia Gu, Adrian Chun Minh Loy, Qining Fan, Longbing Qu, Gang Kevin Li and Qinfen Gu

Advanced Science, 2025, 12
DOI: 10.1002/advs.202414674

Design of Ni-coordinated MOF on stainless steel via electrodeposition as efficient and stable oxygen evolution electrode for alkaline water electrolysis

Valentina Maria Volanti, Andrea Zaffora, Leonardo Iannucci, Sabrina Grassini, Elisabetta Inico, Clara Saetta, Giovanni Di Liberto and Monica Santamaria

Electrochimica Acta, 2025, 511, 145416
DOI: 10.1016/j.electacta.2024.145416

Scaling relations and catalytic descriptor for the nitrogen reduction on single-atom catalysts

Matteo Spotti, Kevin Maineri, Francesc Viñes, Francesc Illas, Giovanni Di Liberto and Gianfranco Pacchioni

Electrochimica Acta, 2025, 542, 147389
DOI: 10.1016/j.electacta.2025.147389

Oxygen vacancies-elusive but common catalytic key defects for thermal upgrading of CO2 to CH4, CO and CH3OH

Sebastian Cisneros and Jabor Rabeah

Journal of Energy Chemistry, 2025, 102, 852
DOI: 10.1016/j.jechem.2024.10.044

Single-Atom Catalysts on Goldene

Silvia Picello, Elisabetta Inico, Clara Saetta, Giovanni Di Liberto and Gianfranco Pacchioni

ACS Catal., 2025, 15, 11232
DOI: 10.1021/acscatal.5c01820

Effect of Cu-Mg synergistic interaction on reverse water gas shift reaction

Hong-Yan Ma, Bing-Bing Li and Gui-Chang Wang

Applied Surface Science, 2026, 727, 166015
DOI: 10.1016/j.apsusc.2026.166015

Interconnected nanoconfining pore networks enhance catalyst CO2 interaction in electrified reactive capture

Hengzhou Liu, Lun An, Peiyao Wang, Christine Yu, Jie Zhang, Heejong Shin, Bosi Peng, Jiantao Li, Matthew Li, Hongmin An, Jiaqi Yu, Yuanjun Chen, Peiying Wang, Kug-Seung Lee, Kanika Lalit, Zeyan Liu, Omar K. Farha, Wenyu Huang, Jefferson Zhe Liu, Long Qi, Ke Xie and Edward H. Sargent

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-61407-8

High throughput MN4-G screening electrocatalyst for highly selective acetylene semi-hydrogenation

Kai Xu, Xiaohong Song, Mingqiang Liu, Shengyuan Xu, Liang Huang and Kefeng Xie

Separation and Purification Technology, 2025, 354, 129160
DOI: 10.1016/j.seppur.2024.129160

B/N Co‐Doped Graphene for CO2 Reduction to CH4: Role of Co‐Doping and Varied Coordination

Sudatta Giri, Debolina Misra, Giovanni Di Liberto and Gianfranco Pacchioni

Advcd Theory and Sims, 2026, 9
DOI: 10.1002/adts.70382

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

CO2 Activation on Single-Atom Catalysts: Importance of the Supporting Matrix

Matteo Spotti, Giovanni Di Liberto and Gianfranco Pacchioni

Top Catal, 2025, 68, 1837
DOI: 10.1007/s11244-025-02064-5

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

Electrochemical CO2 Reduction: Commercial Innovations and Prospects

Swapnil Varhade, Avni Guruji, Chandani Singh, Giancarlo Cicero, Max García‐Melchor, Joost Helsen and Deepak Pant

ChemElectroChem, 2025, 12
DOI: 10.1002/celc.202400512

Descriptor for electro-oxidation of glycerol with high-efficiency bifunctional Cu-N single atom catalyst and coupled with hydrogen evolution/carbon dioxide reduction

Mingyue Lv, Hao Sun, Hui Wang and Jing-yao Liu

Journal of Colloid and Interface Science, 2025, 685, 186
DOI: 10.1016/j.jcis.2025.01.122

Key Ingredients for the Screening of Single Atom Catalysts for the Hydrogen Evolution Reaction: The Case of Titanium Nitride

Clara Saetta, Ilaria Barlocco, Giovanni Di Liberto and Gianfranco Pacchioni

Small, 2024, 20
DOI: 10.1002/smll.202401058

Electrochemical Nitrogen Reduction Reaction from Ab Initio Thermodynamics: Single versus Dual Atom Catalysts

Ilaria Barlocco, Matteo Spotti, Giovanni Di Liberto and Gianfranco Pacchioni

Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202400536

The effect of Cu at the Pd1-Al2O3 interface on acetylene selective hydrogenation: a DFT combined with a micro-kinetic modeling study

Shou-Chun Feng, Hong-Yan Ma and Gui-Chang Wang

Surfaces and Interfaces, 2025, 68, 106677
DOI: 10.1016/j.surfin.2025.106677

Efficient CO2 Capture and In Situ Electrocatalytic Conversion on Heavy Metal-Doped Graphene Surface: A Comprehensive DFT Study

Guo-yu-lin Gu, Deyang Xu, Zhaoxiang Xu, Fen Qiao, Junfeng Wang, Dongjing Liu, Chaoen Li, Tao Wang, Jing Yang and Yi Xiao

Energy Fuels, 2026, 40, 5247
DOI: 10.1021/acs.energyfuels.5c06659

Enhancing the Hydrogen Evolution Reaction Performance of Ti3C2O2 MXene by Metal Doping

Hui Li, Jianhua Hou, Qian Duan, Ling Meng, Francesc Viñes and Francesc Illas

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202500099

Single Atom Engineering for Electrocatalysis: Fundamentals and Applications

Mario Urso, Xiaohui Ju, Radhika Nittoor-Veedu, Hyesung Lee, Dagmar Zaoralová, Michal Otyepka and Martin Pumera

ACS Catal., 2025, 15, 11617
DOI: 10.1021/acscatal.4c08027

Synthesis of atomically dispersed catalysts via hydrogen embrittlement-like assisted thermal activation for acidic oxygen reduction

Pan Guo, Yunkun Dai, Yunlong Zhang, Bing Liu, Miao Ma, Bo Liu, Ziyu Zhang, Zigang Zhao, Aibing Chen, Lixiao Shen, Lei Zhao and Zhenbo Wang

Nat Commun, 2026
DOI: 10.1038/s41467-026-71340-z

Fe2N5P dual-atom catalysts: A pathway to efficient hydrogen evolution in renewable energy applications

Mohamed J. Saadh, Ali Basem, Mohammad H. Khaddour, Pawan Sharma, Laith Yassen Qassem, Abhishek Kumar, Rahadian Zainul, S.S. Abullais and Saiful Islam

Materials Chemistry and Physics, 2024, 326, 129785
DOI: 10.1016/j.matchemphys.2024.129785

Key Ingredients for the Modeling of Single‐Atom Electrocatalysts

Giovanni Di Liberto and Gianfranco Pacchioni

ChemElectroChem, 2024, 11
DOI: 10.1002/celc.202400476

Tuning the Optoelectronic Properties of SrVO3 via Strain and Transition-Metal Doping

Purushothaman Manivannan, Sudatta Giri and Debolina Misra

J. Electron. Mater., 2025, 54, 2297
DOI: 10.1007/s11664-025-11735-8