High-throughput screening of single-atom catalysts on 1 T-TMD for highly active and selective CO2 reduction reaction: Computational and machine learning insights

Xi, Shen; Zhao, Peng; He, Cheng; Zhang, Wenxue

doi:10.1016/j.jcat.2024.115610

Journal of Catalysis

2024

DOI: 10.1016/j.jcat.2024.115610

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High-throughput screening of single-atom catalysts on 1 T-TMD for highly active and selective CO2 reduction reaction: Computational and machine learning insights

Shen Xi,

Peng Zhao,

Cheng He

et al.

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Cited by 2 publications

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Catalysis in the digital age: Unlocking the power of data with machine learning

Abraham,

Jyothirmai,

Sinha

et al. 2024

WIREs Comput Mol Sci

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The design and discovery of new and improved catalysts are driving forces for accelerating scientific and technological innovations in the fields of energy conversion, environmental remediation, and chemical industry. Recently, the use of machine learning (ML) in combination with experimental and/or theoretical data has emerged as a powerful tool for identifying optimal catalysts for various applications. This review focuses on how ML algorithms can be used in computational catalysis and materials science to gain a deeper understanding of the relationships between materials properties and their stability, activity, and selectivity. The development of scientific data repositories, data mining techniques, and ML tools that can navigate structural optimization problems are highlighted, leading to the discovery of highly efficient catalysts for a sustainable future. Several data‐driven ML models commonly used in catalysis research and their diverse applications in reaction prediction are discussed. The key challenges and limitations of using ML in catalysis research are presented, which arise from the catalyst's intrinsic complex nature. Finally, we conclude by summarizing the potential future directions in the area of ML‐guided catalyst development.This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Data Science > Artificial Intelligence/Machine Learning Electronic Structure Theory > Density Functional Theory

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Catalysis in the digital age: Unlocking the power of data with machine learning

Abraham,

Jyothirmai,

Sinha

et al. 2024

WIREs Comput Mol Sci

View full text Add to dashboard Cite

show abstract

Electrocatalytic formate synthesis from polyethylene terephthalate and carbon dioxide through sulfide-and-reconstruct engineering of catalyst

Hao,

Cong,

Han

et al. 2024

Chemical Engineering Journal

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High-throughput screening of single-atom catalysts on 1 T-TMD for highly active and selective CO2 reduction reaction: Computational and machine learning insights

Cited by 2 publications

References 50 publications

Catalysis in the digital age: Unlocking the power of data with machine learning

Catalysis in the digital age: Unlocking the power of data with machine learning

Electrocatalytic formate synthesis from polyethylene terephthalate and carbon dioxide through sulfide-and-reconstruct engineering of catalyst

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