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RESEARCH PAPER · Journal of the American Chemical Society · 2025

Development of Highly Active Catalysts for Low-Temperature CO 2 Hydrogenation to Methanol Using a Machine Learning Approach

Shirun Zhao, Shinya Mine, Gang Wang, Weiyang Zhang, Abdellah Ait El Fakir, Bin Yang, Zengwei Qin, Nazmul Hasan MD Dostagir, Koichi Matsushita, Ichigaku Takigawa, Ken‐ichi Shimizu, Takashi Toyao

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Development of Highly Active Catalysts for Low-Temperature CO 2 Hydrogenation to Methanol Using a Machine Learning ApproachOriginalMachine learning application in thermal CO2 hydrogenation: catalyst design, process optimization, and mechanism insights13Synergistic Plasma Catalysis for CO 2 Conversion: Mechanistic Insights, Advanced Characterization, and Rational Design Strategies15Nb‐Promoted Pt/MoO x /TiO 2 Catalysts for Low‐Temperature CO 2 Hydrogenation to Methanol2Accelerating Discovery of CO2 Reduction Catalysts through Machine Learning–Guided Experiments0Catalytic CO 2 hydrogenation toward net-zero fuels and chemicals1Deciphering the Interfacial Catalysis of Metal–Oxide Nanocatalysts in CO 2 Hydrogenation through a Machine Learning Approach8Machine-Learning-Guided Discovery and Statistical Analysis of Multielemental Reverse Water–Gas Shift Catalysts1Sulfonic Acid Group Docking Synthesis of Platinum Clusters in MOFs Cavity Enables Low-Temperature Stable Selective CO 2 Hydrogenation to Methanol4Atomic-Scale Asymmetric Rh–Mo Site for CO 2 Hydrogenation to Methanol at Near-Ambient Temperature3Decoding CO 2 ‐to‐Methanol Catalysis With Interpretable ML and Multi‐Objective Optimization4Machine-Learning-Guided Discovery of CH 4 Combustion Catalysts Operating in the Presence of SO 22Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction0Advanced Single-Atom Catalysts for Thermal-Catalytic C1 Chemistry2Harnessing Selectivity in CO2 Hydrogenation: Mechanistic Descriptors, Data-Driven Catalyst Design, and Sustainability Constraints0Industrial methanol synthesis via CO2 hydrogenation: Recent advances in catalyst development0Machine Learning-Assisted Development of High-Performance Ethanol Synthesis Catalysts via CO2 Hydrogenation0Quantifying uncertainty in catalyst activity and deactivation during CO2 hydrogenation via round-robin testing for data-driven modelling4Dynamic Phase Evolution of Fe‐Based Catalysts During CO 2 Hydrogenation: Implications for Data–Driven Design0Data- and AI-Driven Catalysis Science: From Descriptors to Digital Catalysis for Next-Generation Catalysts0Methanol bridges H2 storage/release with CO2-to-hydrocarbon chemicals0Case Study of Bayesian Batch Optimization Strategies for Heterogeneous Catalysts in CO2 Hydrogenation0Machine Learning-Driven Catalyst Screening, Mechanism Elucidation, and Process Optimization for CO2 Reduction0

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  1. Machine learning application in thermal CO2 hydrogenation: catalyst design, process optimization, and mechanism insights

    Advanced Powder Materials · 2025-08-21

    Rasoul Salami, Tianlong Liu, Xue Han, Ying Zheng

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  2. Synergistic Plasma Catalysis for CO 2 Conversion: Mechanistic Insights, Advanced Characterization, and Rational Design Strategies

    ACS Catalysis · 2025-11-07

    Dae-Yeong Kim, Shinya Furukawa, Satoru Takakusagi, Hyun‐Ha Kim, Tomohiro Nozaki

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  3. Nb‐Promoted Pt/MoO x /TiO 2 Catalysts for Low‐Temperature CO 2 Hydrogenation to Methanol

    Chemistry - A European Journal · 2025-11-16

    Weiyang Zhang, Shirun Zhao, Yuriko Ando, Chenxi He, Bin Yang, Nazmul Hasan MD Dostagir, Akihiko Anzai, Ryo Toyoshima, Hiroshi Kondoh, Ken‐ichi Shimizu, Takashi Toyao

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  4. Accelerating Discovery of CO2 Reduction Catalysts through Machine Learning–Guided Experiments

    Oleoscience · 2026-01-01

    Shinya Mine

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  5. Catalytic CO 2 hydrogenation toward net-zero fuels and chemicals

    Chemical Society Reviews · 2026-01-01

    Chengsheng Yang, Doudou Hu, Xiyue Yang, Ziyi Wang, Sai Chen, Chunlei Pei, Jinlong Gong

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  6. Deciphering the Interfacial Catalysis of Metal–Oxide Nanocatalysts in CO 2 Hydrogenation through a Machine Learning Approach

    Journal of the American Chemical Society · 2026-02-19

    Dandan Ren, Mei Hong, Ruiying Li, Yuwei Zhou, Zheng Wang, C.R. Li, Jieqiong Ding, Fei Wang, Xingchen Liu, Weixin Huang, Xiaodong Wen, Zhenhua Zhang

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  7. Machine-Learning-Guided Discovery and Statistical Analysis of Multielemental Reverse Water–Gas Shift Catalysts

    ACS Catalysis · 2026-02-25

    Duotian Chen, Shinya Mine, Guanghui Wang, Ichigaku Takigawa, Akihiko Anzai, Ken‐ichi Shimizu, Takashi Toyao

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  8. Sulfonic Acid Group Docking Synthesis of Platinum Clusters in MOFs Cavity Enables Low-Temperature Stable Selective CO 2 Hydrogenation to Methanol

    Journal of the American Chemical Society · 2026-03-12

    Shengxian Shao, Xiaolong Liu, Junqi Pei, Ting Tan, Xiao Chen, Qiang Zheng, Qing Feng, Bohua WANG, Chengqian Cui, Kun Wang, Caoyu Yang, Pengfei An, Wenxing Chen, Jing Zhang, Bin Liu, Zhiyong Tang, Guodong Li

    Read original paper ↗ ·

  9. Atomic-Scale Asymmetric Rh–Mo Site for CO 2 Hydrogenation to Methanol at Near-Ambient Temperature

    Journal of the American Chemical Society · 2026-03-14

    Jia Liu, Si‐Wei Ying, Yifan Chen, Siyuan Huang, Youzhu Yuan

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  10. Decoding CO 2 ‐to‐Methanol Catalysis With Interpretable ML and Multi‐Objective Optimization

    Chemical Engineering & Technology · 2026-04-01

    Muhammad Asif, Chengxi Yao, Muhammad Bilal

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  11. Machine-Learning-Guided Discovery of CH 4 Combustion Catalysts Operating in the Presence of SO 2

    Journal of the American Chemical Society · 2026-04-10

    Yuan Jing, Kah Wei Ting, Junxian Qin, Katsuya Yamada, Daichi Tajima, Akihiko Anzai, Shinya Mine, Ryo Toyoshima, Hiroshi Kondoh, Ichigaku Takigawa, Ken‐ichi Shimizu, Takashi Toyao

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  12. Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction

    Composites Science and Technology · 2026-05-07

    Yan Hu, Senlin Tian, Yingjie Li

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  13. Advanced Single-Atom Catalysts for Thermal-Catalytic C1 Chemistry

    Chemical Reviews · 2026-06-30

    Tao Zhou, Ningqiang Zhang, Zizhen Xiao, Wei Zhang, Zhaohui Li, Yu Zhang, Haofan Lei, Wenlong Wu, Hongliang Li, Han Yan, Jie Zeng

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  14. Harnessing Selectivity in CO2 Hydrogenation: Mechanistic Descriptors, Data-Driven Catalyst Design, and Sustainability Constraints

    ACS Environmental Au · 2026-07-01

    Rahul Mishra, Yu‐Chuan Lin

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  15. Industrial methanol synthesis via CO2 hydrogenation: Recent advances in catalyst development

    Catalysis Today · 2026-07-06

    Lawrence D’Souza, Farhan Ahmad Pasha

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  16. Machine Learning-Assisted Development of High-Performance Ethanol Synthesis Catalysts via CO2 Hydrogenation

    Journal of the American Chemical Society · 2026-07-14

    Pengfei Du, Abdellah Ait El Fakir, El Fakir, Shinya Mine, Bin Yang, Hongli Pan, Chenxi He, Nazmul Hasan, Yuriko Ando, Jörg W. A. Fischer, Akihiko Anzai, Giles Allison, Ryo Toyoshima, Hiroshi KONDOH, Wei Zhou, Christophe Copéret, Ichigaku Takigawa, Ken‐ichi Shimizu, Takashi Toyao

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  17. Quantifying uncertainty in catalyst activity and deactivation during CO2 hydrogenation via round-robin testing for data-driven modelling

    Nature Catalysis · 2026-07-31

    Selin Bac, Dongjae Shin, Seunghwa Hong, Jake A. Heinlein, Anastassiya Khan, Greg D. Barber, Zhihengyu Chen, Michael Mirabueno Albrechtsen, Christopher J. Tassone, Robert M. Rioux, Matteo Cargnello, Simon R. Bare, Kirsten T. Winther, Phillip Christopher, Adam S. Hoffman

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  18. Dynamic Phase Evolution of Fe‐Based Catalysts During CO 2 Hydrogenation: Implications for Data–Driven Design

    Advanced Functional Materials · 2026-08-04

    Hyeonji Yeom, Yong-Seok Kim, Kyungsu Na

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  19. Data- and AI-Driven Catalysis Science: From Descriptors to Digital Catalysis for Next-Generation Catalysts

    Green Energy & Environment · 2026-09-01

    Linlin Sun, Xiaoshuo Liu, Ding Qianghua, Linda Zhang, Di Zhang, Piao Ma, Zhaoxin Wan, Jiayu Peng, Wenqiang Yang, Ang Cao, Weijie Yang, Hui Li

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  20. Methanol bridges H2 storage/release with CO2-to-hydrocarbon chemicals

    Journal of Energy Chemistry · 2026-09-11

    Hetao Gang, Futao Li, Tao Zhang, Mengheng Wang, Zijun Huang, Yubing Li, Dedong He, Kang Cheng, Yongming Luo

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  21. Case Study of Bayesian Batch Optimization Strategies for Heterogeneous Catalysts in CO2 Hydrogenation

    ACS Catalysis · 2026-09-16

    Erwin Lam, Kourosh Shariat, Leo Chevalier, Guillaume Draznieks, Scott Sussex, Riccardo De Santi, Samuel Brugger, Timon Gradinger, Yuhui Hou, Hannes Frey, Mojmír Mutný, Andreas Krause, Christophe Copéret, Paco V. Laveille

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  22. Machine Learning-Driven Catalyst Screening, Mechanism Elucidation, and Process Optimization for CO2 Reduction

    Chinese Journal of Structural Chemistry · 2026-10-01

    Xinyuan Xu, Liuyun Chen, Xuan Luo, 秦祖赠, Tongming Su

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