Identification of catalytic activity descriptors for selective 5-hydroxymethyl furfural electrooxidation to 2,5-furandicarboxylic acid

William Hadinata Lie, Yuwei Yang, Jodie A. Yuwono, Constantine Tsounis, Muhammad Zubair, Joshua Wright, Lars Thomsen, Priyank Kumar and Nicholas Bedford

J. Mater. Chem. A, 2023, 11, 5527
DOI: 10.1039/D2TA08306J

Machine learning-assisted X-ray absorption analysis of bimetallic catalysts

Shuting Xiang, Marc R. Knecht and Anatoly Frenkel

Mater. Horiz., 2025, 12, 4487
DOI: 10.1039/D5MH00387C

Redox reaction does not facilitate oxygen evolution on bismuth ruthenate pyrochlore

Joohyuk Park, Haeseong Jang, Su Yong Lee, Jeong Suk Jeon and Min Gyu Kim

J. Mater. Chem. A, 2022, 10, 561
DOI: 10.1039/D1TA09116F

Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry

Andy S. Anker, Keith T. Butler, Raghavendra Selvan and Kirsten M. Ø. Jensen

Chem. Sci., 2023, 14, 14003
DOI: 10.1039/D3SC05081E

Tracking heterogeneous structural motifs and the redox behaviour of copper–zinc nanocatalysts for the electrocatalytic CO2 reduction using operando time resolved spectroscopy and machine learning

Martina Rüscher, Antonia Herzog, Janis Timoshenko, Hyo Sang Jeon, Wiebke Frandsen, Stefanie Kühl and Beatriz Roldan Cuenya

Catal. Sci. Technol., 2022, 12, 3028
DOI: 10.1039/D2CY00227B

Operando characterization techniques for electrocatalysis

Jingkun Li and Jinlong Gong

Energy Environ. Sci., 2020, 13, 3748
DOI: 10.1039/D0EE01706J

Time-resolved operando insights into the tunable selectivity of Cu–Zn nanocubes during pulsed CO2 electroreduction

Antonia Herzog, Martina Rüscher, Hyo Sang Jeon, Janis Timoshenko, Clara Rettenmaier, Uta Hejral, Earl M. Davis, F. T. Haase, David Kordus, Stefanie Kühl, Wiebke Frandsen, Arno Bergmann and Beatriz Roldan Cuenya

Energy Environ. Sci., 2024, 17, 7081
DOI: 10.1039/D4EE02308K

Neural network assisted analysis of bimetallic nanocatalysts using X-ray absorption near edge structure spectroscopy

Nicholas Marcella, Yang Liu, Janis Timoshenko, Erjia Guan, Mathilde Luneau, Tanya Shirman, Anna M. Plonka, Jessi E. S. van der Hoeven, Joanna Aizenberg, Cynthia M. Friend and Anatoly I. Frenkel

Phys. Chem. Chem. Phys., 2020, 22, 18902
DOI: 10.1039/D0CP02098B

First shell EXAFS data analysis of nanocatalysts via neural networks

Nicholas Marcella, Ryuichi Shimogawa, Yongchun Xiang and Anatoly I. Frenkel

Journal of Catalysis, 2025, 447, 116145
DOI: 10.1016/j.jcat.2025.116145

Cationic Copper Species Stabilized by Zinc during the Electrocatalytic Reduction of CO2 Revealed by In Situ X‐Ray Spectroscopy

Juan‐Jesús Velasco‐Vélez, Jeffrey Poon, Dunfeng Gao, Cheng‐Hao Chuang, Arno Bergmann, Travis E. Jones, Shu‐Chih Haw, Jin‐Ming Chen, Emilia Carbonio, Rik V. Mom, Danail Ivanov, Rosa Arrigo, Beatriz Roldan Cuenya, Axel Knop‐Gericke and Robert Schlögl

Advanced Sustainable Systems, 2023, 7
DOI: 10.1002/adsu.202200453

Convolutional neural network framework for the automated analysis of transition metal X-ray photoelectron spectra

Lukas Pielsticker, Rachel L. Nicholls, Serena DeBeer and Mark Greiner

Analytica Chimica Acta, 2023, 1271, 341433
DOI: 10.1016/j.aca.2023.341433

Materials characterization: Can artificial intelligence be used to address reproducibility challenges?

Miu Lun Lau, Abraham Burleigh, Jeff Terry and Min Long

Journal of Vacuum Science & Technology A, 2023, 41
DOI: 10.1116/6.0002809

Efficient Electrochemical Nitrate Reduction to Ammonia with Copper‐Supported Rhodium Cluster and Single‐Atom Catalysts

Huimin Liu, Xiuyao Lang, Chao Zhu, Janis Timoshenko, Martina Rüscher, Lichen Bai, Néstor Guijarro, Haibo Yin, Yue Peng, Junhua Li, Zheng Liu, Weichao Wang, Beatriz Roldan Cuenya and Jingshan Luo

Angew Chem Int Ed, 2022, 61
DOI: 10.1002/anie.202202556

Machine Learning and Big Data Analysis in the Field of Catalysis (A Review)

V. G. Filippov, Ya. A. Mikhailov and A. V. Elyshev

Kinet Catal, 2023, 64, 122
DOI: 10.1134/S0023158423020027

Linking the Dynamic Chemical State of Catalysts with the Product Profile of Electrocatalytic CO2 Reduction

Jiali Wang, Hui‐Ying Tan, Yanping Zhu, Hang Chu and Hao Ming Chen

Angewandte Chemie, 2021, 133, 17394
DOI: 10.1002/ange.202017181

Reprint of “Electrocatalytic CO2 reduction to C2+ products on Cu and CuxZny electrodes: Effects of chemical composition and surface morphology”

Alisson H.M. da Silva, Stefan J. Raaijman, Cássia S. Santana, José M. Assaf, Janaina F. Gomes and Marc T.M. Koper

Journal of Electroanalytical Chemistry, 2021, 896, 115609
DOI: 10.1016/j.jelechem.2021.115609

Optimizing Electrochemical Furfural Hydrogenation on Pt via Bimetallic Colocalization of Cu

Sanghwi Han, Jeongyun Kim, Jaehyuk Shim, Won Bo Lee, Jaeyune Ryu and Jeyong Yoon

ACS Catal., 2024, 14, 17525
DOI: 10.1021/acscatal.4c05428

Ultimate sensitivity of radial distribution functions to architecture of PtCu bimetallic nanoparticles

L. Avakyan, D. Tolchina, V. Barkovski, S. Belenov, A. Alekseenko, A. Shaginyan, V. Srabionyan, V. Guterman and L. Bugaev

Computational Materials Science, 2022, 208, 111326
DOI: 10.1016/j.commatsci.2022.111326

Facile construction of multifunctional Cu2O@ZnIn2S4 heterojunction with accelerated charge transfer for efficient photocatalytic treatment of tetracycline (TC) under visible light irradiation, DFT calculations

Zhao Liu, Sutong Hou, Ning Fu, Hao Yang, Xiangyu Li, Yong Jin, Tianshu Yang, Jie He, Xingang Li and Chun Zhang

Materials Today Communications, 2024, 41, 111036
DOI: 10.1016/j.mtcomm.2024.111036

Redox‐Driven Cu─Pd Bond Formation to Enhance the Efficiency for Electroreduction of CO2 to CO

Yi-An Lai, You-Chiuan Chu, Chia-Jui Chang, Kuan-Hsu Chen, Yu-Cheng Hsiao, Chun-Chih Chang, Mei-Yi Liao and Hao Ming Chen

Adv Energy and Sustain Res, 2022, 3
DOI: 10.1002/aesr.202200075

Influencing electrocatalytic processes through topographically disordered atomic sites

P. Prabhu and Jong-Min Lee

Chem Catalysis, 2023, 3, 100621
DOI: 10.1016/j.checat.2023.100621

Why is EXAFS for complex concentrated alloys so hard? Challenges and opportunities for measuring ordering with X-ray absorption spectroscopy

Howie Joress, Bruce Ravel, Elaf Anber, Jonathan Hollenbach, Debashish Sur, Jason Hattrick-Simpers, Mitra L. Taheri and Brian DeCost

Matter, 2023, 6, 3763
DOI: 10.1016/j.matt.2023.09.010

First-Principles Approach to Extracting Chemical Information from X-ray Absorption Near-Edge Spectra of Ga-Containing Materials

Kyle Groden, Fernando D. Vila, Li Li, Simon R. Bare, Susannah L. Scott and Jean-Sabin McEwen

J. Phys. Chem. C, 2021, 125, 27901
DOI: 10.1021/acs.jpcc.1c07728

In Situ Characterization for Boosting Electrocatalytic Carbon Dioxide Reduction

Xueying Cao, Dongxing Tan, Bari Wulan, K.S. Hui, K.N. Hui and Jintao Zhang

Small Methods, 2021, 5
DOI: 10.1002/smtd.202100700

Controlling the Activity and Selectivity of Cu Catalysts toward Industrially Relevant Ethanol Electrosynthesis via High-Index Step Density Engineering

Yipeng Zang, Haitao Li, Yan Sun, Lei Tang, Kangli Xu and Dunfeng Gao

ACS Nano, 2025, 19, 13436
DOI: 10.1021/acsnano.5c01637

Modeling Operando Electrochemical CO2 Reduction

Federico Dattila, Ranga Rohit Seemakurthi, Yecheng Zhou and Núria López

Chem. Rev., 2022, 122, 11085
DOI: 10.1021/acs.chemrev.1c00690

Decoding the Pair Distribution Function of Uranium in Molten Fluoride Salts from X-Ray Absorption Spectroscopy Data by Machine Learning

Kaifeng Zheng, Nicholas Marcella, Anna L. Smith and Anatoly I. Frenkel

J. Phys. Chem. C, 2024, 128, 7635
DOI: 10.1021/acs.jpcc.4c01898

Deciphering the Structural and Chemical Transformations of Oxide Catalysts during Oxygen Evolution Reaction Using Quick X-ray Absorption Spectroscopy and Machine Learning

Janis Timoshenko, Felix T. Haase, Sascha Saddeler, Martina Rüscher, Hyo Sang Jeon, Antonia Herzog, Uta Hejral, Arno Bergmann, Stephan Schulz and Beatriz Roldan Cuenya

J. Am. Chem. Soc., 2023, 145, 4065
DOI: 10.1021/jacs.2c11824

A Versatile Electrochemical Cell for Operando XAS

Lars Ostervold, Adam S. Hoffman, David Thompson, Simon R. Bare and Ezra Lee Clark

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400072

Synthesis and Catalytic Performance of Bimetallic Oxide-Derived CuO–ZnO Electrocatalysts for CO2 Reduction

Matt L. J. Peerlings, Kai Han, Alessandro Longo, Kristiaan H. Helfferich, Mahnaz Ghiasi, Petra E. de Jongh and Peter Ngene

ACS Catal., 2024, 14, 10701
DOI: 10.1021/acscatal.4c01575

Al-driven peculiarities of local coordination and magnetic properties in single-phase Alx-CrFeCoNi high-entropy alloys

Alevtina Smekhova, Alexei Kuzmin, Konrad Siemensmeyer, Chen Luo, Kai Chen, Florin Radu, Eugen Weschke, Uwe Reinholz, Ana Guilherme Buzanich and Kirill V. Yusenko

Nano Res., 2022, 15, 4845
DOI: 10.1007/s12274-021-3704-5

Extracting Local Symmetry of Mono-Atomic Systems from Extended X-ray Absorption Fine Structure Using Deep Neural Networks

Fabio Iesari, Hiroyuki Setoyama and Toshihiro Okajima

Symmetry, 2021, 13, 1070
DOI: 10.3390/sym13061070

Embracing data science in catalysis research

Manu Suvarna and Javier Pérez-Ramírez

Nat Catal, 2024, 7, 624
DOI: 10.1038/s41929-024-01150-3

Bimetallic effects on Zn-Cu electrocatalysts enhance activity and selectivity for the conversion of CO2 to CO

Lei Wang, Hongjie Peng, Sarah Lamaison, Zhifu Qi, David M. Koshy, Michaela Burke Stevens, David Wakerley, José A. Zamora Zeledón, Laurie A. King, Lan Zhou, Yungchieh Lai, Marc Fontecave, John Gregoire, Frank Abild-Pedersen, Thomas F. Jaramillo and Christopher Hahn

Chem Catalysis, 2021, 1, 663
DOI: 10.1016/j.checat.2021.05.006

Laboratory‐Based Time‐Resolved In Situ X‐Ray Absorption Spectroscopy for Tracking Transformations of Working Electrocatalysts

Martina Rüscher, Joon Baek Jang, Andrea Martini, Petrik Bischoff, Wiebke Frandsen, Janis Timoshenko and Beatriz Roldan Cuenya

Chemistry Methods, 2025
DOI: 10.1002/cmtd.202500016

The Enigma of Methanol Synthesis by Cu/ZnO/Al2O3-Based Catalysts

Arik Beck, Mark A. Newton, Leon G. A. van de Water and Jeroen A. van Bokhoven

Chem. Rev., 2024, 124, 4543
DOI: 10.1021/acs.chemrev.3c00148

A methodical strategy for achieving efficient electro-solar reduction, incorporating appropriate in situ techniques

Amol Uttam Pawar, Ramesh Poonchi Sivasankaran, Long Yang, Don Keun Lee and Young Soo Kang

Chem, 2024, 10, 3536
DOI: 10.1016/j.chempr.2024.10.025

Electrocatalytic CO2 reduction to C2+ products on Cu and CuxZny electrodes: Effects of chemical composition and surface morphology

Alisson H.M. da Silva, Stefan J. Raaijman, Cássia S. Santana, José M. Assaf, Janaina F. Gomes and Marc T.M. Koper

Journal of Electroanalytical Chemistry, 2021, 880, 114750
DOI: 10.1016/j.jelechem.2020.114750

Progress in Electroreduction of CO2 to Form Various Fuels Based on Zn Catalysts

Laxia Wu, Lin Wu, Chang Guo, Yebin Guan, Huan Wang and Jiaxing Lu

Processes, 2023, 11, 1039
DOI: 10.3390/pr11041039

Cu-Based Materials for Enhanced C2+ Product Selectivity in Photo-/Electro-Catalytic CO2 Reduction: Challenges and Prospects

Baker Rhimi, Min Zhou, Zaoxue Yan, Xiaoyan Cai and Zhifeng Jiang

Nano-Micro Lett., 2024, 16
DOI: 10.1007/s40820-023-01276-2

Machine learning-based ethylene and carbon monoxide estimation, real-time optimization, and multivariable feedback control of an experimental electrochemical reactor

Berkay Çıtmacı, Junwei Luo, Joon Baek Jang, Carlos G. Morales-Guio and Panagiotis D. Christofides

Chemical Engineering Research and Design, 2023, 191, 658
DOI: 10.1016/j.cherd.2023.02.003

Recent Advances in In Situ/Operando Surface/Interface Characterization Techniques for the Study of Artificial Photosynthesis

Huiqiang Liang, Ziyuan Yan and Guosong Zeng

Inorganics, 2022, 11, 16
DOI: 10.3390/inorganics11010016

In Situ/Operando Electrocatalyst Characterization by X-ray Absorption Spectroscopy

Janis Timoshenko and Beatriz Roldan Cuenya

Chem. Rev., 2021, 121, 882
DOI: 10.1021/acs.chemrev.0c00396

Why big data and compute are not necessarily the path to big materials science

Naohiro Fujinuma, Brian DeCost, Jason Hattrick-Simpers and Samuel E. Lofland

Commun Mater, 2022, 3
DOI: 10.1038/s43246-022-00283-x

In situ/operando X-ray spectroscopy applied to electrocatalytic CO2 reduction: Status and perspectives

Daniela Mendoza, Si-Thanh Dong and Benedikt Lassalle-Kaiser

Current Opinion in Colloid & Interface Science, 2022, 61, 101635
DOI: 10.1016/j.cocis.2022.101635

Machine Learning and Big Data Analysis in the Catalysis Field

V. G. Filippov, Y. A. Mikhailov and A. V. Elyshev

Kinetika i kataliz, 2023, 64, 139
DOI: 10.31857/S0453881123020028

Methanethiol SAMs Induce Reconstruction and Formation of Cu+ on a Cu Catalyst under Electrochemical CO2 Reduction

Go Iijima, Hitoshi Yamaguchi, Tomohiko Inomata, Hiroaki Yoto, Miho Ito and Hideki Masuda

ACS Catal., 2020, 10, 15238
DOI: 10.1021/acscatal.0c04106

Local structure and magnetic properties of a nanocrystalline Mn-rich Cantor alloy thin film down to the atomic scale

Alevtina Smekhova, Alexei Kuzmin, Konrad Siemensmeyer, Chen Luo, James Taylor, Sangeeta Thakur, Florin Radu, Eugen Weschke, Ana Guilherme Buzanich, Bin Xiao, Alan Savan, Kirill V. Yusenko and Alfred Ludwig

Nano Res., 2023, 16, 5626
DOI: 10.1007/s12274-022-5135-3

Strong Correlation between the Dynamic Chemical State and Product Profile of Carbon Dioxide Electroreduction

Jiali Wang, Hsiao-Chien Chen, Hui-Ying Tan, Cher Ming Tan, Yanping Zhu and Hao Ming Chen

ACS Appl. Mater. Interfaces, 2022, 14, 22681
DOI: 10.1021/acsami.1c19380

Advanced characterization techniques for understanding electrocatalytic behavior of oxidized nitrogen waste upcycling processes

Zhaoyu Jin, Renjun Guan, Xin Li, Dunyi Yuan and Panpan Li

Chinese Chemical Letters, 2025, 36, 110506
DOI: 10.1016/j.cclet.2024.110506

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

Artificial neural network for deciphering the structural transformation of condensed ZnO by extended x-ray absorption fine structure spectroscopy

Jiangwen Liao, Jiajing Pei, Guikai Zhang, Pengfei An, Shengqi Chu, Yuanyuan Ji, Huan Huang, Jing Zhang and Juncai Dong

J. Phys.: Condens. Matter, 2024, 36, 195402
DOI: 10.1088/1361-648X/ad2589

XAFS method for the structural characterization of single atom catalysts

Houhong Song, Ziyu Song, Wenting Zhou and Siyu Yao

Sci. China Chem., 2025, 68, 2250
DOI: 10.1007/s11426-024-2257-6

Appropriate Basis Selection Based on Bayesian Inference for Analyzing Measured Data Reflecting Photoelectron Wave Interference

Yasuhiko Igarashi, Fabio Iesari, Hiroyuki Setoyama, Toshihiro Okajima, Hiroyuki Kumazoe, Ichiro Akai and Masato Okada

J. Phys. Soc. Jpn., 2024, 93
DOI: 10.7566/JPSJ.93.074001

Linking the Dynamic Chemical State of Catalysts with the Product Profile of Electrocatalytic CO2 Reduction

Jiali Wang, Hui‐Ying Tan, Yanping Zhu, Hang Chu and Hao Ming Chen

Angew Chem Int Ed, 2021, 60, 17254
DOI: 10.1002/anie.202017181

Efficient Electrochemical Nitrate Reduction to Ammonia with Copper‐Supported Rhodium Cluster and Single‐Atom Catalysts

Huimin Liu, Xiuyao Lang, Chao Zhu, Janis Timoshenko, Martina Rüscher, Lichen Bai, Néstor Guijarro, Haibo Yin, Yue Peng, Junhua Li, Zheng Liu, Weichao Wang, Beatriz Roldan Cuenya and Jingshan Luo

Angewandte Chemie, 2022, 134
DOI: 10.1002/ange.202202556

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

Rachita Rana, Fernando D. Vila, Ambarish R. Kulkarni and Simon R. Bare

ACS Catal., 2022, 12, 13813
DOI: 10.1021/acscatal.2c03863

Tracking the phase changes in micelle-based NiGa nanocatalysts for methanol synthesis under activation and working conditions

Uta Hejral, Janis Timoshenko, David Kordus, Mauricio Lopez Luna, Nuria J. Divins, Simon Widrinna, Ioannis Zegkinoglou, Lukas Pielsticker, Hemma Mistry, Jorge Anibal Boscoboinik, Stefanie Kuehl and Beatriz Roldan Cuenya

Journal of Catalysis, 2022, 405, 183
DOI: 10.1016/j.jcat.2021.11.024

Integrating Machine Learning and Characterization in Battery Research: Toward Cognitive Digital Twins with Physics and Knowledge

Erhai Hu, Hong Han Choo, Wei Zhang, Afriyanti Sumboja, Ivandini T. Anggraningrum, Anne Zulfia Syahrial, Qiang Zhu, Jianwei Xu, Xian Jun Loh, Hongge Pan, Jian Chen and Qingyu Yan

Adv Funct Materials, 2025, 35
DOI: 10.1002/adfm.202422601

Enhanced catalytic performance in acetylene hydration: A novel Cu-based catalyst anchored via P-O bonds on a CN supporter

Xiejie Chen, Zongyuan Wang, Dingjie Luo, Rui Hu, Yi Cui, Jiaxuan Gao, Bin Dai and Caixia Xu

Surfaces and Interfaces, 2024, 52, 104847
DOI: 10.1016/j.surfin.2024.104847

Technetium immobilization by chukanovite and its oxidative transformation products: Neural network analysis of EXAFS spectra

Katja Schmeide, André Rossberg, Frank Bok, Salim Shams Aldin Azzam, Stephan Weiss and Andreas C. Scheinost

Science of The Total Environment, 2021, 770, 145334
DOI: 10.1016/j.scitotenv.2021.145334

Following Adsorbed Intermediates on a Platinum Gas Diffusion Electrode in H3PO3-Containing Electrolytes Using In Situ X-ray Absorption Spectroscopy

Bruna F. Gomes, Martin Prokop, Tomas Bystron, Rameshwori Loukrakpam, Julia Melke, Carlos M. S. Lobo, Michael Fink, Mengshu Zhu, Elena Voloshina, Maximilian Kutter, Hendrik Hoffmann, Kirill V. Yusenko, Ana Guilherme Buzanich, Bettina Röder, Karel Bouzek, Beate Paulus and Christina Roth

ACS Catal., 2022, 12, 11472
DOI: 10.1021/acscatal.2c02630

Selective electrochemical methanation of carbon dioxide using a sulphide derived CuZn catalyst

Venkata Sai Sriram Mosali, Graeme Puxty, Michael D. Horne, Alan M. Bond and Jie Zhang

Electrochimica Acta, 2024, 475, 143628
DOI: 10.1016/j.electacta.2023.143628

Assessment of metal-metal interactions and catalytic behavior in platinum-tin bimetallic subnanometric clusters by using reactive characterizations

Aaron Sattler, Michele Paccagnini, Lichen Liu, Elaine Gomez, Henry Klutse, Allen W. Burton and Avelino Corma

Journal of Catalysis, 2021, 404, 393
DOI: 10.1016/j.jcat.2021.10.006