Intelligent understanding of spectra: from structural elucidation to property design

Shuo Feng, Meng Huang, Yanbo Li, Aoran Cai, Xiaoyu Yue, Song Wang, Linjiang Chen, Jun Jiang and Yi Luo

Chem. Soc. Rev., 2025, 54, 8243
DOI: 10.1039/D4CS01293C

Progress and challenges in structural, in situ and operando characterization of single-atom catalysts by X-ray based synchrotron radiation techniques

Yuhang Liu, Xiaozhi Su, Jie Ding, Jing Zhou, Zhen Liu, Xiangjun Wei, Hong Bin Yang and Bin Liu

Chem. Soc. Rev., 2024, 53, 11850
DOI: 10.1039/D3CS00967J

Navigating the evolution of two-dimensional carbon nitride research: integrating machine learning into conventional approaches

Deep Mondal, Sujoy Datta and Debnarayan Jana

Phys. Chem. Chem. Phys., 2025, 27, 4531
DOI: 10.1039/D4CP04309J

Well-defined surface catalytic sites for solar CO2reduction: heterogenized molecular catalysts and single atom catalysts

Peipei Huang, Ehab Shaaban, Esraa Ahmad, Allison St. John, Tianqi Jin and Gonghu Li

Chem. Commun., 2023, 59, 9301
DOI: 10.1039/D3CC01821K

Machine learning for design principles for single atom catalysts towards electrochemical reactions

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 Heterogeneous Catalysts: Human‐ and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing

Lei Cheng, Yawen Tang, Kostya (Ken) Ostrikov and Quanjun Xiang

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202313599

Machine learning for efficient grazing-exit x-ray absorption near edge structure spectroscopy analysis: Bayesian optimization approach

Cafer Tufan Cakir, Can Bogoclu, Franziska Emmerling, Christina Streli, Ana Guilherme Buzanich and Martin Radtke

Mach. Learn.: Sci. Technol., 2024, 5, 025037
DOI: 10.1088/2632-2153/ad4253

AI in single-atom catalysts: a review of design and applications

Qiumei Yu, Ninggui Ma, Chihon Leung, Han Liu, Yang Ren and Zhanhua Wei

J. Mater. Inf., 2025, 5
DOI: 10.20517/jmi.2024.78

X‐Ray Absorption Studies of Local Structure of Dilute Ionic Species in Molten Salts

Kaifeng Zheng, Nirmalendu Patra, Nicholas Marcella, Alexander S. Ivanov, James F. Wishart, Alejandro R. Ballesteros, Ruchi Gakhar, Sheng Dai, Santanu Roy, Vyacheslav Bryantsev, Simerjeet K. Gill and Anatoly I. Frenkel

Chemistry Methods, 2025, 5
DOI: 10.1002/cmtd.202400097

Designing materials acceleration platforms for heterogeneous CO2 photo(thermal)catalysis

Andrew Wang, Carlota Bozal-Ginesta, Sai Govind Hari Kumar, Alán Aspuru-Guzik and Geoffrey A. Ozin

Matter, 2023, 6, 1334
DOI: 10.1016/j.matt.2023.03.015

Progress of synergistic oxygen electrocatalysis between single atoms and nanoparticles/clusters

Qianyi Zhu, Juan Zhou and Le Li

International Journal of Hydrogen Energy, 2025, 125, 86
DOI: 10.1016/j.ijhydene.2025.04.081

Covalent organic framework with bioinspired N,S-anchored single atom sites for photocatalytic CO2 reduction reaction

Zi-Xian Pan, Shuai Yang, Xi Chen, Jing-Xian Luo, Rui-Zhi Zhang, Peng Yang, Qing Xu and Jie-Yu Yue

Chemical Engineering Journal, 2024, 493, 152798
DOI: 10.1016/j.cej.2024.152798

Rational Design of Heterogeneous Dual-Atom Catalysts for CO2 Electroreduction Reactions

Mohammad Jafarzadeh and Kim Daasbjerg

ACS Appl. Energy Mater., 2023, 6, 6851
DOI: 10.1021/acsaem.3c00781

DeepFit: Physically and Chemically Informed XAS-Structure Fitting Made Simple

Kirill Kulaev, Bogdan Protsenko, Weiren Cheng, Qinghua Liu, Dmitry Gorbunov, Mikhail Lifar, Valery Vlasenko, Anatolii Burlov, Sergey Guda, Alexander Guda, Mikhail Soldatov and Alexander Soldatov

J. Phys. Chem. Lett., 2026, 17, 4190
DOI: 10.1021/acs.jpclett.5c04009

Design of Single-Atom Catalysts and Tracking Their Fate Using Operando and Advanced X-ray Spectroscopic Tools

Bidyut Bikash Sarma, Florian Maurer, Dmitry E. Doronkin and Jan-Dierk Grunwaldt

Chem. Rev., 2023, 123, 379
DOI: 10.1021/acs.chemrev.2c00495

X-ray Absorption Spectroscopy Studies of a Molecular CO2-Reduction Catalyst Deposited on Graphitic Carbon Nitride

Junying Li, Peipei Huang, Facheng Guo, Jiahao Huang, Shuting Xiang, Ke Yang, N. Aaron Deskins, Victor S. Batista, Gonghu Li and Anatoly I. Frenkel

J. Phys. Chem. C, 2023, 127, 3626
DOI: 10.1021/acs.jpcc.2c08587

Machine-learning strategies for the accurate and efficient analysis of x-ray spectroscopy

Thomas Penfold, Luke Watson, Clelia Middleton, Tudur David, Sneha Verma, Thomas Pope, Julia Kaczmarek and Conor Rankine

Mach. Learn.: Sci. Technol., 2024, 5, 021001
DOI: 10.1088/2632-2153/ad5074

Recent Advances in Single‐Atom Catalysts for Photoelectrocatalytic Water Splitting

Jiao Yang, Xiaoyang Zheng, Syed Shoaib Ahmad Shah, Chao Wang, Xueyao Li, Zhishuo Yan and Lishan Peng

Carbon Energy, 2025, 7
DOI: 10.1002/cey2.695

Structural Analysis of Single-Atom Catalysts by X-ray Absorption Spectroscopy

Ziyi Chen, Andrew G. Walsh and Peng Zhang

Acc. Chem. Res., 2024
DOI: 10.1021/acs.accounts.3c00693

Tracking the Evolution of Single-Atom Catalysts for the CO2 Electrocatalytic Reduction Using Operando X-ray Absorption Spectroscopy and Machine Learning

Andrea Martini, Dorottya Hursán, Janis Timoshenko, Martina Rüscher, Felix Haase, Clara Rettenmaier, Eduardo Ortega, Ane Etxebarria and Beatriz Roldan Cuenya

J. Am. Chem. Soc., 2023, 145, 17351
DOI: 10.1021/jacs.3c04826

Emerging trends of carbon nitrides and their hybrids for photo-/electro-chemical energy applications

Mohammed Fawaz, Rohan Bahadur, Nithinraj Panangattu Dharmarajan, Jae-Hun Yang, C.I. Sathish, Aathira M. Sadanandan, Vibin Perumalsamy, Gurwinder Singh, Xinwei Guan, Prashant Kumar and Ajayan Vinu

Carbon, 2023, 214, 118345
DOI: 10.1016/j.carbon.2023.118345

Reversible Structural Evolution of Metal‐Nitrogen‐Doped Carbon Catalysts During CO2 Electroreduction: An Operando X‐ray Absorption Spectroscopy Study

Dorottya Hursán, Janis Timoshenko, Eduardo Ortega, Hyo Sang Jeon, Martina Rüscher, Antonia Herzog, Clara Rettenmaier, See Wee Chee, Andrea Martini, David Koshy and Beatriz Roldán Cuenya

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202307809

Single-Atom Catalysis for the Dry Reforming of Methane: Recent Advances

Maryam Raza, Labeeb Ali, Louai Mahdi Maghrabi, Kyriaki Polychronopoulou and Mohammednoor Altarawneh

ACS Eng. Au, 2025, 5, 596
DOI: 10.1021/acsengineeringau.5c00064

Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Zachary Levell, Jiabo Le, Saerom Yu, Ruoyu Wang, Sudheesh Ethirajan, Rachita Rana, Ambarish Kulkarni, Joaquin Resasco, Deyu Lu, Jun Cheng and Yuanyue Liu

Chem. Rev., 2024, 124, 8620
DOI: 10.1021/acs.chemrev.3c00735

Recent Advances in Single‐Atom Catalyst for Solar Energy Conversion: A Comprehensive Review and Future Outlook

Saad Mehmood, Saddam Sk, B. Moses Abraham, Mohsen Ahmadipour, Ujjwal Pal and Joydeep Dutta

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202418602

Speciation of Nanocatalysts Using X-ray Absorption Spectroscopy Assisted by Machine Learning

Prahlad K. Routh, Nicholas Marcella and Anatoly I. Frenkel

J. Phys. Chem. C, 2023, 127, 5653
DOI: 10.1021/acs.jpcc.3c00571

Advancing AI-Driven Analysis in X-ray Absorption Spectroscopy: Spectral Domain Mapping and Universal Models

Nina Cao, Pavan Ravindra, Shubha R. Kharel, Chuntian Cao, Boyang Li, Xuance Jiang, Matthew R. Carbone, Xiaohui Qu and Deyu Lu

Photon Sci, 2025
DOI: 10.1021/photonsci.5c00034

Recent developments in the use of machine learning in catalysis: A broad perspective with applications in kinetics

Leandro Goulart de Araujo, Léa Vilcocq, Pascal Fongarland and Yves Schuurman

Chemical Engineering Journal, 2025, 508, 160872
DOI: 10.1016/j.cej.2025.160872

Deciphering the Local Environment of Electrocatalytic Metal Sites with X‐ray Absorption Fine Structure

Nan Zhang and Jianqiang Wang

Small Structures, 2024, 5
DOI: 10.1002/sstr.202300555

XAFS-based identification of the microscopic chemical environment in single-atom catalysts: Progress, challenges and prospects

Yinjuan Chen, Xiaohui Zhu, Qinglong Zhou, Chen Zhu, Haoran Xing, Hai Xiao, Hongying Zhuo and Yafei Li

Nano Research, 2024, 18, 94907509
DOI: 10.26599/NR.2025.94907509

Bright Sparks of Single-Atom and Nano-Islands in Catalysis: Breaking Activity-Stability Trade-Off

Xinyu Liu, Suhua Chen, Shenglian Luo, Bo Li, Jiajie Wang, Gaoxia Zhang, Yuqi Zhu and Jianping Zou

Nano-Micro Lett., 2026, 18
DOI: 10.1007/s40820-025-01978-9

Machine‐Learning‐Assisted Nanozyme Design: Lessons from Materials and Engineered Enzymes

Jie Zhuang, Adam C. Midgley, Yonghua Wei, Qiqi Liu, Deling Kong and Xinglu Huang

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202210848

Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts

Vinson Liao, Maximilian Cohen, Yifan Wang and Dionisios G. Vlachos

Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-37664-w

Revealing the structure of the active sites for the electrocatalytic CO2 reduction to CO over Co single atom catalysts using operando XANES and machine learning

Andrea Martini, Janis Timoshenko, Martina Rüscher, Dorottya Hursán, Mariana C. O. Monteiro, Eric Liberra and Beatriz Roldan Cuenya

J Synchrotron Rad, 2024, 31, 741
DOI: 10.1107/S1600577524004739

Anomalous lattice contraction and emerging topological phases in Bi-substituted Sm2Ir2O7

Prachi Telang, Abhisek Bandyopadhyay, Carlo Meneghini, Ilaria Carlomagno and Surjeet Singh

J. Phys.: Condens. Matter, 2025, 37, 025601
DOI: 10.1088/1361-648X/ad7f14

Comprehensive Understanding of the Structural Modulation Principles for Highly Efficient Photoelectrochemical/Photocatalytic Processes via X‐Ray Absorption Spectroscopy

Yi Tao, Xiaolan Xu, Xiaodong Chen, Yijie Wu, Hao Zhang and Xuhui Sun

ChemCatChem, 2025, 17
DOI: 10.1002/cctc.202402001

Decoding structure-spectrum relationships with physically organized latent spaces

Zhu Liang, Matthew R. Carbone, Wei Chen, Fanchen Meng, Eli Stavitski, Deyu Lu, Mark S. Hybertsen and Xiaohui Qu

Phys. Rev. Materials, 2023, 7
DOI: 10.1103/PhysRevMaterials.7.053802

Synchrotron Radiation Based X‐ray Absorption Spectroscopy: Fundamentals and Applications in Photocatalysis

Mengdie Cai, Song Sun and Jun Bao

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202300939

Application of machine learning for material prediction and design in the environmental remediation

Yunzhe Zheng, Si Sun, Jiali Liu, Qingyu Zhao, Heng Zhang, Jing Zhang, Peng Zhou, Zhaokun Xiong, Chuan-Shu He and Bo Lai

Chinese Chemical Letters, 2025, 36, 110722
DOI: 10.1016/j.cclet.2024.110722

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

Fanchen Meng, Benedikt Maurer, Fabian Peschel, Sencer Selcuk, Mark Hybertsen, Xiaohui Qu, Christian Vorwerk, Claudia Draxl, John Vinson and Deyu Lu

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.013801

Single‐Atom Heterogeneous Catalysts: Human‐ and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing

Lei Cheng, Yawen Tang, Kostya (Ken) Ostrikov and Quanjun Xiang

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202313599

Predicting the Coordination Number of Transition Metal Elements from XANES Spectra Using Deep Learning

Jianan Gao, Ruixuan Chen, Wei Sun and Xiaonan Wang

Inorganics, 2025, 13, 411
DOI: 10.3390/inorganics13120411

Single-Atom Cobalt Catalysts Coupled with Peroxidase Biocatalysis for C–H Bond Oxidation

Maham Liaqat, Rumasha Nipuni Thiruwana Kankanamage, Hanyi Duan, Ryuichi Shimogawa, Jiyu Sun, Monia Nielsen, Ehab Shaaban, Yuanyuan Zhu, Puxian Gao, James F. Rusling, Anatoly I. Frenkel and Jie He

ACS Appl. Mater. Interfaces, 2023, 15, 40343
DOI: 10.1021/acsami.3c03053

Probing Basal and Prismatic Planes of Graphitic Materials for Metal Single Atom and Subnanometer Cluster Stabilization

Mathieu Vidal, Jyoti Pandey, Javier Navarro‐Ruiz, Joris Langlois, Yann Tison, Takeharu Yoshii, Keigo Wakabayashi, Hirotomo Nishihara, Anatoly I. Frenkel, Eli Stavitski, Martine Urrutigoïty, Cristian H. Campos, Cyril Godard, Tobias Placke, Iker del Rosal, Iann C. Gerber, Valeri Petkov and Philippe Serp

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202400669

From Characterization to Discovery: Artificial Intelligence, Machine Learning and High-Throughput Experiments for Heterogeneous Catalyst Design

Jorge Benavides-Hernández and Franck Dumeignil

ACS Catal., 2024, 14, 11749
DOI: 10.1021/acscatal.3c06293