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RESEARCH PAPER · Science China Chemistry · 2025

Machine learning in photocatalysis: accelerating design, understanding, and environmental applications

Siqing Tunala, Shaochong Zhai, Fuxiang Wu, Yi‐Hung Chen

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Machine learning in photocatalysis: accelerating design, understanding, and environmental applicationsOriginalMachine Learning-Guided Optimization of Photocatalytic Algal Inactivation and dissolved inorganic Phosphorus Release by AgCl/g-C3N4/Cu-MOF photocatalyst0Gas‐ and Liquid‐Phase Catalysts for Solar‐Driven Catalytic Ammonia Decomposition3Polyaniline-based hierarchical heterostructures for photocatalytic degradation of organic pollutants for water treatment – A critical review11An automated workflow for lithium metal oxide screening assisted by large language models0Advancing Photocatalytic Overall Water Splitting with Z‐Scheme Heterojunctions by Interfacial Manipulation15Machine learning model prediction of CO2 production and resource utilization of commercial concrete: curing utilization mechanism, carbon emission assessment and visualisation analysis0Next generation bismuth-based photocatalysts for emerging water contaminants: Design principles and future directions10Light‐Induced Structural Reorganization of Fe Centers Unlocks High Efficiency of Visible‐Light Photo‐Fenton Water Cleaning Catalyst0Influence of catalyst structure and band engineering on CO₂ photoreduction efficiency1Artificial Intelligence- and Machine Learning-Driven Strategies for Catalyst Design and Sustainable Chemical Processes5Origin of Physicochemical and Mechanical Stability of Low‐Temperature Prepared TiO 2 ‐Based Photocatalytic Films: Surface Hydroxyl Density Matching0Photocatalytic water splitting: from fundamental mechanisms to practical challenges1A Brief Review of Density Functional Theory and Machine Learning Insights into Pristine, Binary, and Ternary CdS-Based Photocatalysts for Efficient Water Splitting0Spiramycin (SPR) antibiotics degradation with WO3 photocatalyst and ML XGBoost model for process parameters screening0Artificial intelligence and machine learning in photocatalytic nanomaterials: applications across diverse environmental pollutants0Machine Learning-Enabled Photocatalytic Wastewater Treatment: Recent Advances in Catalyst Design, Performance Prediction, and Process Optimization0Engineering photostable photocatalysts: mitigation strategies, protective architectures, and sustainable applications0Room-Temperature Synthesis of Fe-Incorporated ZIF-8 for Enhanced Photocatalytic Nitrogen Reduction and Hydrogen Evolution0Machine Learning-Guided Strategy Selection and Condition Prediction for Photoredox Catalysis0Machine Learning-Driven Catalyst Screening, Mechanism Elucidation, and Process Optimization for CO2 Reduction0

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  1. Machine Learning-Guided Optimization of Photocatalytic Algal Inactivation and dissolved inorganic Phosphorus Release by AgCl/g-C3N4/Cu-MOF photocatalyst

    SSRN Electronic Journal · 2025-01-01

    Wenjing Bian, Liangqi Chen, Xinyan Deng, Zhen Hua Yan, Jian Huang, Hua Zhang, Yong Zhang, Jinhua Wang, Shanshan Xi, Tao Luo

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  2. Gas‐ and Liquid‐Phase Catalysts for Solar‐Driven Catalytic Ammonia Decomposition

    Advanced Sustainable Systems · 2025-09-26

    Zhuohao Yang, Xuechen Jing, Ruhan Liu, Zhipeng Cao, Zongyou Yin

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  3. Polyaniline-based hierarchical heterostructures for photocatalytic degradation of organic pollutants for water treatment – A critical review

    Results in Engineering · 2025-10-29

    Maryam Basit, Sofia Javed, Iftikhar Hussain Gul, Zeeshan Ali, Muhammad Aftab Akram, Nadia Shahzad, Faiza Rizwan, Mohammad Islam

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  4. An automated workflow for lithium metal oxide screening assisted by large language models

    Chinese Chemical Letters · 2025-12-01

    Mingyang Zhu, Yiting Lin, Zheyuan Pang, Yuzhu Zhao, Jingkun Li, Bowei Zhang, Bo Xu, Fu‐Zhen Xuan, Honglai Liu, Cheng Lian

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  5. Advancing Photocatalytic Overall Water Splitting with Z‐Scheme Heterojunctions by Interfacial Manipulation

    Advanced Materials · 2025-12-12

    Jie Chen, Xiangjiu Guan, Daming Zhao, Bin Wang, Shaohua Shen

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  6. Machine learning model prediction of CO2 production and resource utilization of commercial concrete: curing utilization mechanism, carbon emission assessment and visualisation analysis

    Carbon letters · 2026-01-26

    An-ping Zuo, Chao‐qiang Wang, Cong-Jun Qi, Yan-yan Liu

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  7. Next generation bismuth-based photocatalysts for emerging water contaminants: Design principles and future directions

    Coordination Chemistry Reviews · 2026-04-17

    Hussnain Barkat, Abdur Rehman Nasrullah, Masud Hussain, Noor ul Ain Sheikh, Naeema Amjad, Dan-Dan Shi, Li-Ping Yu

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  8. Light‐Induced Structural Reorganization of Fe Centers Unlocks High Efficiency of Visible‐Light Photo‐Fenton Water Cleaning Catalyst

    Energy & environment materials · 2026-05-22

    Andraž Šuligoj, Ksenija Maver, Iztok Arčon, Goran Dražić, Nataša Zabukovec Logar, Albin Pintar, Nataša Novak Tušar

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  9. Influence of catalyst structure and band engineering on CO₂ photoreduction efficiency

    Carbon Resources Conversion · 2026-06-01

    Maryam Raza, Labeeb Ali, Abbas A. Khaleel, Mohammednoor Altarawneh

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  10. Artificial Intelligence- and Machine Learning-Driven Strategies for Catalyst Design and Sustainable Chemical Processes

    Processes · 2026-06-09

    Amra Bratovčić, Vesna Tomašić

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  11. Origin of Physicochemical and Mechanical Stability of Low‐Temperature Prepared TiO 2 ‐Based Photocatalytic Films: Surface Hydroxyl Density Matching

    Energy & environment materials · 2026-06-15

    Andraž Šuligoj, Mohamad El-Roz, Goran Dražić, Frédéric Thibault‐Starzyk, Pegie Cool, Nataša Zabukovec Logar, Urška Lavrenčić Štangar, Nataša Novak Tušar

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  12. Photocatalytic water splitting: from fundamental mechanisms to practical challenges

    International Journal of Hydrogen Energy · 2026-07-11

    Ekaterina V. Sukhanova, Zakhar I. Popov

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  13. A Brief Review of Density Functional Theory and Machine Learning Insights into Pristine, Binary, and Ternary CdS-Based Photocatalysts for Efficient Water Splitting

    Catalysts · 2026-07-29

    Damen Nurgalieva, Mirat Karibayev, Saparbek Tugelbay, Yerbolat Kalpakov, Nursultan Mussakhanuly, Anuar Aldongarov, Shih‐Wen Chen, Жамбул Керимкулов, Galiya Baisalova, Sergei Piskunov

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  14. Spiramycin (SPR) antibiotics degradation with WO3 photocatalyst and ML XGBoost model for process parameters screening

    PLoS ONE · 2026-08-21

    Hayat Khan

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  15. Artificial intelligence and machine learning in photocatalytic nanomaterials: applications across diverse environmental pollutants

    Environmental Monitoring and Assessment · 2026-08-27

    Fantahun Gonfa, Teshome Soromessa

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  16. Machine Learning-Enabled Photocatalytic Wastewater Treatment: Recent Advances in Catalyst Design, Performance Prediction, and Process Optimization

    Catalysts · 2026-08-30

    Mai M. A. H. Shanab, Taoheed Abiodun Yusuf, Abdullah Mohammed Aldawsari, Amani M. Alansi, Musaad Khaled Aleid, Idris K. Popoola, Alya M. Alotaibi, Talal F. Qahtan

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  17. Engineering photostable photocatalysts: mitigation strategies, protective architectures, and sustainable applications

    Chemical Papers · 2026-09-01

    Vignesh Jagajeevan, Vidhya Lakshmi Sivakumar

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  18. Room-Temperature Synthesis of Fe-Incorporated ZIF-8 for Enhanced Photocatalytic Nitrogen Reduction and Hydrogen Evolution

    Inorganic Chemistry · 2026-09-07

    Diptirani Behera, Priyanka Priyadarshini, Nagasreenivasarao Puppala, Simanta Ranjan Barik, Kaushik Parida, Kulamani M. Parida

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  19. Machine Learning-Guided Strategy Selection and Condition Prediction for Photoredox Catalysis

    JACS Au · 2026-09-24

    Xiaoyu Ye, Jiaxin Xu, Xiaohui Tian, Dongyuan Fan, Jing-Di Ran, Xiaodong Zeng, Yunqi Cai, Peter H. Seeberger, Zuo Zeng, Xiang Simon Wang, Yuling Xiao, Yi‐Hung Chen

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  20. 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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