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RESEARCH PAPER · Chemistry of Materials · 2024

Lead-Free Halide Perovskites for Photocatalysis via High-Throughput Exploration

Astita Dubey, Sheryl L. Sanchez, Jonghee Yang, Mahshid Ahmadi

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Lead-Free Halide Perovskites for Photocatalysis via High-Throughput ExplorationOriginalPASCAL: the perovskite automated spin coat assembly line accelerates composition screening in triple-halide perovskite alloys17Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation7Halide Perovskites for Photoelectrochemical Water Splitting and CO2 Reduction: Challenges and Opportunities89MOF derived hierarchical α-Bi2O3-BiVO4-CuFe2O4 multijunction heterostructure with conjugated S-scheme charge mobilization: Photocatalytic decontamination study, toxicity assessment and mechanistic elucidation61Tiny robots and AI algorithms could help to craft material solutions for cleaner environments0Lead-free halide perovskite Cs2AgBiBr6 microcrystals composited with core-shell Au@TiO2 nanospheres for efficient visible-light photocatalytic degradation of antibiotics14Tailoring Molecular Space to Navigate Phase Complexity in Cs‐Based Quasi‐2D Perovskites via Gated‐Gaussian‐Driven High‐Throughput Discovery19Advances in perovskite-based photocatalysts: Mechanisms, materials design, and applications0Lead-free perovskites for next-generation applications: a comprehensive computational and data-driven review27High entropy photocatalysts for energy and environmental applications8Eco-friendly lead-free metal halide perovskites: Progress and prospects in multifunctional applications17Interface engineered Co3O4-BiVO4 binary S-scheme heterostructure with improved topological features for enhanced photocatalytic hydrogen evolution and nitrogen reduction36Halide Perovskite Photocatalysts for Clean Fuel Production and Organic Synthesis: Opportunities and Challenges70Machine Learning-Based Reward-Driven Tuning of Scanning Probe Microscopy: Toward Fully Automated Microscopy25Optically Determined Hole Effective Mass in Tin-Iodide Perovskite Films4Lead-free perovskite materials for optoelectronic and solar energy applications15Machine Learning Unlocks New Directions in Halide Perovskite Research6Stable Lead-Free Perovskite Materials for Hydrogen Production via Water Splitting0Eco-engineered perovskite solar cell technology: Scalable fabrication, lifecycle and field ready renewable innovations0Integrating optoacoustic microscopy with existing and emerging imaging modalities: a review0Recyclable Cs 2 AgBiBr 6 for Photocatalytic Synthesis of Cyanomethylated Oxindoles19CO 2 Conversion Into Energy Rich Fuels Over Nascent COF Decorated‐Lead Free Halide Perovskites Hybrid Nano Catalysts: Experimental and Computational Investigation0Machine Learning-Assisted Multi-Objective Optimization for Rational Design of Perovskite Catalysts for VOCs Removal1Rapid Discovery of TiO 2 /ZnFe 2 O 4 /Cu Ternary Photocatalysts for Volatile Organic Compounds Degradation via High‐Throughput Screening Photogenerated Carriers Transfer Properties3Engineering Photocatalytic Interfaces for the Inactivation of Antibiotic Resistance Bacteria and Genes0Halide-dependent Z-scheme charge transfer in lead-free Cs3Sb2X9/g-C3N4 (X = Br, I) heterostructures for ultrafast Rhodamine B photodegradation0Interpretable ML-Driven High-Throughput Screening Reveals Orbital–Site–Spin Synergy for Cross-Field-Enhanced Multiferroic Perovskite Photocatalyst Design0Automated scanning probe microscopy of combinatorial ferroelectric libraries: Gaussian-process-guided exploration and noise-aware experiment planning0Autonomous Multi‐Objective Nanoscale Characterization of Combinatorial (Al, Sc, B)N Films Reveals Composition‐Dependent Ferroelectric Regimes0Defect-engineered semiconductor nanomaterials for photocatalytic hydrogen evolution: mechanistic insights, design strategies, and future perspectives0

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  1. PASCAL: the perovskite automated spin coat assembly line accelerates composition screening in triple-halide perovskite alloys

    Digital Discovery · 2024-01-01

    Deniz N. Cakan, Rishi E. Kumar, Eric Oberholtz, Moses Kodur, Jack R. Palmer, Apoorva Gupta, Ken Kaushal, Hendrik M. Vossler, David P. Fenning

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  2. Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation

    Journal of Materials Chemistry C · 2024-01-01

    Oleksandr L. Stroyuk, Oleksandra Raievska, Manuel Daum, Jens Hauch, Christoph Josef Brabec

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  3. Halide Perovskites for Photoelectrochemical Water Splitting and CO2 Reduction: Challenges and Opportunities

    ACS Catalysis · 2024-04-16

    Krzysztof Bieńkowski, Renata Anna Solarska, Linh Trinh, Justyna Widera-Kalinowska, Basheer Al‐Anesi, Maning Liu, Gopal Krishnamurthy Grandhi, Paola Vivo, Burcu Oral, Beyza Yılmaz, Ramazan Yıldırım

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  4. MOF derived hierarchical α-Bi2O3-BiVO4-CuFe2O4 multijunction heterostructure with conjugated S-scheme charge mobilization: Photocatalytic decontamination study, toxicity assessment and mechanistic elucidation

    Applied Catalysis B: Environmental · 2024-08-26

    Swagat Kumar Nayak, Sibun Kumar Pradhan, Saumyaranjan Panda, Ranjit Bariki, Braja Gopal Mishra

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  5. Tiny robots and AI algorithms could help to craft material solutions for cleaner environments

    Unknown journal · 2024-09-17

    Mahshid Ahmadi

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  6. Lead-free halide perovskite Cs2AgBiBr6 microcrystals composited with core-shell Au@TiO2 nanospheres for efficient visible-light photocatalytic degradation of antibiotics

    Surfaces and Interfaces · 2024-12-20

    Meiyu Yang, Rui Wang, Jiali Yang, Huan Wang, Yang Zhao, Huan Wang, Huan Wang

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  7. Tailoring Molecular Space to Navigate Phase Complexity in Cs‐Based Quasi‐2D Perovskites via Gated‐Gaussian‐Driven High‐Throughput Discovery

    Advanced Energy Materials · 2024-12-20

    Minsub Um, Sheryl L. Sanchez, Hochan Song, Benjamin J. Lawrie, Hyungju Ahn, Sergei V. Kalinin, Yongtao Liu, Hyosung Choi, Jonghee Yang, Mahshid Ahmadi

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  8. Advances in perovskite-based photocatalysts: Mechanisms, materials design, and applications

    Semiconductors and semimetals · 2025-01-01

    Doudou Zhang, Weisheng Pan, Amanullah Maung Than Oo

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  9. Lead-free perovskites for next-generation applications: a comprehensive computational and data-driven review

    Materials Advances · 2025-01-01

    Syeda Kinza Fatima, Reem H. Alzard, Riffat Amna, Mohammed H.H. Alzard, Kaibo Zheng, Mohamed A. Abdellah

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  10. High entropy photocatalysts for energy and environmental applications

    Chemical Synthesis · 2025-03-18

    Liquan Jing, Hui Wang, Tayebeh Roostaei, Amir Varamesh, Qi Gao, Jinguang Hu

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  11. Eco-friendly lead-free metal halide perovskites: Progress and prospects in multifunctional applications

    Journal of Alloys and Compounds · 2025-04-12

    Maria Mukhtar, Burragoni Sravanthi Goud, Zeeshan Ali, Muhammad Waleed Shaid, Bushra Naz, Qurat Ul Ain, Mohammed A. Assiri, Savaş Sönmezoğlu, Altaf Hussain Rajpar, Jae‐Hong Kim, Sikandar Aftab

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  12. Interface engineered Co3O4-BiVO4 binary S-scheme heterostructure with improved topological features for enhanced photocatalytic hydrogen evolution and nitrogen reduction

    Journal of Colloid and Interface Science · 2025-04-16

    Swagat Kumar Nayak, Krishnendu Das, Satyabrat Behera, Sumit Kumar, Saumyaranjan Panda, Sibun Kumar Pradhan, Nutan Prabharani Gouda, Ranjit Bariki, Braja Gopal Mishra

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  13. Halide Perovskite Photocatalysts for Clean Fuel Production and Organic Synthesis: Opportunities and Challenges

    Advanced Materials · 2025-05-09

    Siddharth Singh, Zeinab Hamid, Ramavath Babu, Sergio Gómez‐Graña, Xiaowen Hu, Iain A. McCulloch, Robert L. Z. Hoye, Vishal Govind Rao, Lakshminarayana Polavarapu

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  14. Machine Learning-Based Reward-Driven Tuning of Scanning Probe Microscopy: Toward Fully Automated Microscopy

    ACS Nano · 2025-05-19

    Yu Liu, Yu Liu, Roger B. Proksch, Jason E. Bemis, Utkarsh Pratiush, Astita Dubey, Mahshid Ahmadi, Reece Emery, Philip D. Rack, Yuchen Liu, Yuchen Liu, Jan‐Chi Yang, Sergei V. Kalinin

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  15. Optically Determined Hole Effective Mass in Tin-Iodide Perovskite Films

    ACS Energy Letters · 2025-08-28

    Vincent J.‐Y. Lim, Marcello Righetto, Michael D. Farrar, Thomas Siday, Henry James Snaith, Michael B. Johnston, Laura M. Herz

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  16. Lead-free perovskite materials for optoelectronic and solar energy applications

    Solar Energy Materials and Solar Cells · 2025-10-19

    Mohammed Ali, Ahmed A. Mohsen, Nageh K. Allam

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  17. Machine Learning Unlocks New Directions in Halide Perovskite Research

    ChemElectroChem · 2025-12-10

    Hyejin Choe, Heesung Yoon, Inhyang Kim, Soo Young Kim

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  18. Stable Lead-Free Perovskite Materials for Hydrogen Production via Water Splitting

    Topics in applied physics · 2026-01-01

    Ishika Bhullar, Srimanta Das, Manjunatha Kempasiddaiah, Namrata Pant, Soumitra Satapathi

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  19. Eco-engineered perovskite solar cell technology: Scalable fabrication, lifecycle and field ready renewable innovations

    Journal of Alloys and Compounds · 2026-04-26

    N. Manjubaashini, P Baraneedharan

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  20. Integrating optoacoustic microscopy with existing and emerging imaging modalities: a review

    Biomedical Engineering Letters · 2026-05-05

    Abhishek Ranjan, Mathias Novik Jensen, Astita Dubey, Sandeep Kumar Kalva

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  21. Recyclable Cs 2 AgBiBr 6 for Photocatalytic Synthesis of Cyanomethylated Oxindoles

    The Journal of Organic Chemistry · 2026-05-06

    Song Hao-kun, Heng-Bo Yang, Jun Jing, Hao‐Cong Li, Hao‐Cong Li, Kai Sun, Zi Yang, Haijun Li, Hai-Jun Li, Xiaolan Chen, Lingbo Qu, Bing Yu

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  22. CO 2 Conversion Into Energy Rich Fuels Over Nascent COF Decorated‐Lead Free Halide Perovskites Hybrid Nano Catalysts: Experimental and Computational Investigation

    Energy & environment materials · 2026-05-18

    Iltaf Khan, Ghulam Yasin, Anuj Kumar, Chunjuan Wang, Ali Bahadur

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  23. Machine Learning-Assisted Multi-Objective Optimization for Rational Design of Perovskite Catalysts for VOCs Removal

    Energy & Fuels · 2026-06-09

    Xudong Li, Junting Li, Rui Long, Jingai Shao, Xiong Zhang, Haiping Yang

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  24. Rapid Discovery of TiO 2 /ZnFe 2 O 4 /Cu Ternary Photocatalysts for Volatile Organic Compounds Degradation via High‐Throughput Screening Photogenerated Carriers Transfer Properties

    Materials Genome Engineering Advances · 2026-06-12

    Tao Liang, Yuxue Wei, Fang Chen, Zhe Yuan, X J Wang, Faze Wang, Xizuo Dan, S Y Sun

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  25. Engineering Photocatalytic Interfaces for the Inactivation of Antibiotic Resistance Bacteria and Genes

    EcoMat · 2026-07-01

    Rajendra Singh, Jin Chul Joo, Keugtae Kim

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  26. Halide-dependent Z-scheme charge transfer in lead-free Cs3Sb2X9/g-C3N4 (X = Br, I) heterostructures for ultrafast Rhodamine B photodegradation

    Solid State Sciences · 2026-08-11

    Benish Fatima, Hafiz Zohaib Aslam, M.D.Ali Hossain, Georgiy Akopov

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  27. Interpretable ML-Driven High-Throughput Screening Reveals Orbital–Site–Spin Synergy for Cross-Field-Enhanced Multiferroic Perovskite Photocatalyst Design

    ACS Catalysis · 2026-08-26

    Yuezhu Wang, Wanyue Zhang, Huixin Guan, Di Wu, Peilun Qiu, Chuqiao Hu, Ce Fu, Jianqiao Liu, Junsheng Wang, Hanmin Zhang

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  28. Automated scanning probe microscopy of combinatorial ferroelectric libraries: Gaussian-process-guided exploration and noise-aware experiment planning

    Journal of Applied Physics · 2026-08-27

    Yu Liu, Rohit Kumar Pant, Ichiro Takeuchi, Robert Spurling, Jon‐Paul Maria, Maxim A Ziatdinov, Sergei V. Kalinin

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  29. Autonomous Multi‐Objective Nanoscale Characterization of Combinatorial (Al, Sc, B)N Films Reveals Composition‐Dependent Ferroelectric Regimes

    Advanced Functional Materials · 2026-09-10

    Yu Liu, Aditya Raghavan, Utkarsh Pratiush, Ian Mercer, Pochun Hsieh, Albert Suceava, Chih‐Yu Lee, Edgar Dimitrov, Mauricio Terrones, Ichiro Takeuchi, Venkatraman Gopalan, Jon‐Paul Maria, Sergei V. Kalinin

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  30. Defect-engineered semiconductor nanomaterials for photocatalytic hydrogen evolution: mechanistic insights, design strategies, and future perspectives

    Materials Technology · 2026-10-03

    Ganesan Subbiah, Yogeesha Pai, Kunal Sharma, Honganur Raju Manjunath, Parin Thakorbhai Patel, T. Aravinda, Jayanta Kumar Nath, Aseel Smerat, Kamakshi Priya K

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