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RESEARCH PAPER · Nature Communications · 2025

Machine learning-assisted Ru-N bond regulation for ammonia synthesis

Zichuang Li, Mingxin Zhang, Xiaozhi Su, Yangfan Lu, Jiang Li, Qing Zhang, Wenqian Li, Kailong Qian, Xiaojun Lu, Bo Dai, Hideo Hosono, Yanpeng Qi, Miao Xu, Renzhong Tai, Jie‐Sheng Chen, Tian‐Nan Ye

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Machine learning-assisted Ru-N bond regulation for ammonia synthesisOriginalComputational screening of M 2 N 4 -C-type dual-atom-catalysts for electrochemical ammonia synthesis by the first-principles DFT and machine learning3NH3 Synthesis with Ca2NH supported Ru catalyst under mild conditions1Building Catalyst Exploration Highways by Integrating High‐Throughput and Machine Learning Technologies11Recent progress and perspectives of catalytic ammonia synthesis0Boosting Toluene Oxidation over Ru-Doped CoMn2O4 Spinel Catalysts by Constructing Ru–O–Mn/Co Chains3Beyond Haber-Bosch: emerging pathways for sustainable ammonia synthesis0Polarization-driven piezocatalysis and mechanical criteria in ferroelectric materials: From conventional selection to AI-guided design11Machine learning and catalyst engineering for sustainable hydrogen release from ammonia0Asymmetric Dual-Atom Ru Anchored in Boron Nitride Nanolayer Triggers Mechanism Transition for Stable Dry Reforming5Enhanced chemical looping ammonia synthesis via Pd-modified Mo2N nitrogen carriers1Metal/nonmetal co-doped Ni electrocatalyst for pH-universal hydrogen evolution reaction: Rapid design and interatomic synergistic mechanism1PtRu Clusters Enable Efficient Proton Transfer and Rapid Hydrogen Evolution2Spatially Separated Activation-Conversion Nitride Catalysts for Accelerated Ammonia Synthesis0Efficient Ammonia Synthesis on Electride-Supported Single-Atom Sc Catalysts through Electron-Buffered N2 Activation and Subsurface-Hydrogen-Assisted Hydrogenation0Artificial intelligence accelerated catalyst design for high-efficiency ammonia electrosynthesis0Machine learning-assisted descriptor screening of high-entropy alloy-based catalysts for CO2 methanation0Data Ecosystems for Machine‐Learning Assisted Materials Design: Insights From OXD‐Like Nanozyme and ORR Catalysts0Reduction‐driven fermi‐level equilibration for electron modulation of Rh/ ZnO ultrasmall nanoislands0Machine learning-guided design of redox-active Ru(II)/Os(II) molecular switches for single-molecule electronics0MXene Electrocatalysts for Selective Nitrogen Reduction Reaction‐to‐Ammonia Production: Surface Chemistry, Electronic Framework, and Design Principles0Ru-based catalysts with tunable metal–support interactions for efficient ammonia synthesis under mild conditions0

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21 direct citing papers saved.

  1. Computational screening of M 2 N 4 -C-type dual-atom-catalysts for electrochemical ammonia synthesis by the first-principles DFT and machine learning

    Nanoscale · 2025-01-01

    Jiaxiang Wu, Ziyang Qu, Xiangyu Zhu, Erjun Kan, Cheng Zhan

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  2. NH3 Synthesis with Ca2NH supported Ru catalyst under mild conditions

    International Journal of Hydrogen Energy · 2025-11-22

    Tugba Akkas Boynuegri, Gavin John Irvine, Samuel Jowitt, Oxana V. Magdysyuk, Huseyin Unsal, Annabel Long, John T. S. Irvine

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  3. Building Catalyst Exploration Highways by Integrating High‐Throughput and Machine Learning Technologies

    Advanced Energy Materials · 2025-12-01

    Xiaorui Liu, Jianghao Liang, Ziyi Wang, Qingyu Li, Yida Deng, Haozhi Wang

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  4. Recent progress and perspectives of catalytic ammonia synthesis

    Materials Horizons · 2026-01-01

    Fan Feng, Hongjie Cui, Linlin Hu, Lunqiao Xiong, Muyao Liu, Liuhao Mao, Jie Yang, Junwang Tang

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  5. Boosting Toluene Oxidation over Ru-Doped CoMn2O4 Spinel Catalysts by Constructing Ru–O–Mn/Co Chains

    Catalysts · 2026-01-21

    Wu Xue, Shiyu Yu, Jian Mei, Bing Liu, 杨士建

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  6. Beyond Haber-Bosch: emerging pathways for sustainable ammonia synthesis

    ENGINEERING Chemical Engineering · 2026-02-02

    Feng Yu

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  7. Polarization-driven piezocatalysis and mechanical criteria in ferroelectric materials: From conventional selection to AI-guided design

    Journal of environmental chemical engineering · 2026-02-08

    Fanbing Yan, Abeer Abdulaziz Alsanad, Guangri Chen, Lianwei Shan, Abdul Khader Jilani Saudagar, Jagadeesh Suriyaprakash

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  8. Machine learning and catalyst engineering for sustainable hydrogen release from ammonia

    Journal of the Energy Institute · 2026-04-01

    Umer Aizaz, Mohd Asad Ansari, Zuhair Omar Malaibari, Ijaz Hussain

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  9. Asymmetric Dual-Atom Ru Anchored in Boron Nitride Nanolayer Triggers Mechanism Transition for Stable Dry Reforming

    Journal of the American Chemical Society · 2026-04-08

    Yani Zhang, Huibin Wang, Mingjia Zhang, Ning Cao, Kang L. Wang, Mi Yan, Xingwang Zhang, Pengfei Xie

    Read original paper ↗ ·

  10. Enhanced chemical looping ammonia synthesis via Pd-modified Mo2N nitrogen carriers

    Chemical Engineering Journal · 2026-04-13

    Feiyue Guan, Tuo Guo, Mengxuan Zhang, Guangmin Ren, Min Wu, Qingjie Guo

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  11. Metal/nonmetal co-doped Ni electrocatalyst for pH-universal hydrogen evolution reaction: Rapid design and interatomic synergistic mechanism

    Acta Materialia · 2026-05-15

    Wei Xu, Yu-Wei Feng, Shi-Jie Li, Nan Zhou, Hao Ma, Jun He, Bing Zhang, Xin Tang

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  12. PtRu Clusters Enable Efficient Proton Transfer and Rapid Hydrogen Evolution

    Carbon Neutralization · 2026-06-17

    Jianmin Wu, Xianjun Cao, Fengying Pan, Jianmin Wu, Fan Zhang, Yihao Shan, Pengpeng Zhang, Hong Gao, Ling Zhang, Jinqiang Zhang, Hao Liu, Yufei Zhao

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  13. Spatially Separated Activation-Conversion Nitride Catalysts for Accelerated Ammonia Synthesis

    ACS Applied Materials & Interfaces · 2026-06-24

    Yu Ji, Xingda An, Shuang Liu, Kaiqi Nie, Liu Cao, Yuqing Xu, Jiahui Shen, Yi Zhou, C L Wu, Xudong Dong, Zimu Li, Qianyue Feng, Mengqi Xiao, Zhijie Chen, Chaoran Li, Binhang Yan, Yi Cheng, Shuairen Qian, Kai Ming Feng, Le He

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  14. Efficient Ammonia Synthesis on Electride-Supported Single-Atom Sc Catalysts through Electron-Buffered N2 Activation and Subsurface-Hydrogen-Assisted Hydrogenation

    JACS Au · 2026-07-18

    Shan Huang, Qiang Fu, Yuxiang Bu

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  15. Artificial intelligence accelerated catalyst design for high-efficiency ammonia electrosynthesis

    Materials Today Catalysis · 2026-07-22

    Shuting Zhan, Xinyue Xu, Ziwei Ma, Shouhan Zhang, Li Hu, Yuhang Wan, Longsheng Zhang, Tianxi Liu

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  16. Machine learning-assisted descriptor screening of high-entropy alloy-based catalysts for CO2 methanation

    Chemical Engineering Journal · 2026-08-20

    Liberty Lungisani Mguni, Olga Kelebogile Mmelesi, Andrew Ndhlovu, Yali Yao, Xinying Liu, Bogdan Dorneanu, Harvey Arellano‐García

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  17. Data Ecosystems for Machine‐Learning Assisted Materials Design: Insights From OXD‐Like Nanozyme and ORR Catalysts

    Small · 2026-08-27

    Juan Zhang, Zhenyang Gao, Liang Zhang, Kong Chen, Yuen Shing Wu

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  18. Reduction‐driven fermi‐level equilibration for electron modulation of Rh/ ZnO ultrasmall nanoislands

    AIChE Journal · 2026-09-17

    Xicai Tian, Shu Yuan, Panpan Wang, Meiyu Shi, Ruotong Zhang, Pengfei Zhang

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  19. Machine learning-guided design of redox-active Ru(II)/Os(II) molecular switches for single-molecule electronics

    Transition Metal Chemistry · 2026-10-08

    K. Balaji, V. Viswanath, K. Santhakumar

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  20. MXene Electrocatalysts for Selective Nitrogen Reduction Reaction‐to‐Ammonia Production: Surface Chemistry, Electronic Framework, and Design Principles

    Carbon Neutralization · 2026-10-13

    Syed Asim Ali, Iqra Sadiq, Tokeer Ahmad, Mohammed Nasiruzzaman Shaikh

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  21. Ru-based catalysts with tunable metal–support interactions for efficient ammonia synthesis under mild conditions

    Ionics · 2026-10-13

    Zhenni Tan, Xuanbei Peng, Lingling Li

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