Machine-Learning Prediction of CO Adsorption in Thiolated, Ag-Alloyed Au Nanoclusters

Panapitiya, Gihan; Avendaño-Franco, Guillermo; Ren, Pengju; Wen, Xiaodong; Li, Yongwang; Lewis, James P.

doi:10.1021/jacs.8b08800

Title: Machine-Learning Prediction of CO Adsorption in Thiolated, Ag-Alloyed Au Nanoclusters

Journal Article · 07 November 2018 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.8b08800 · OSTI ID:1610747

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West Virginia University, Morgantown, WV (United States); DOE/OSTI
West Virginia University, Morgantown, WV (United States)
Chinese Academy of Sciences (CAS), Taiyuan (China); Synfuels China Co. Ltd., Beijing (China)
Chinese Academy of Sciences (CAS), Taiyuan (China); West Virginia University, Morgantown, WV (United States)

Here we propose a machine-learning model, based on the random-forest method, to predict CO adsorption in thiolate protected nanoclusters. Two phases of feature selection and training, based initially on the Au₂₅ nanocluster, are utilized in our model. One advantage to a machine-learning approach is that correlations in defined features disentangle relationships among the various structural parameters. For example, in Au₂₅, we find that features based on the distribution of Ag atoms relative to the CO adsorption site are the most important in predicting adsorption energies. Our machine-learning model is easily extended to other Au-based nanoclusters, and we demonstrate predictions about CO adsorption on Ag-alloyed Au₃₆ and Au₁₃₃ nanoclusters.

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Research Organization:: West Virginia University, Morgantown, WV (United States)

Sponsoring Organization:: China Postdoctoral Science Foundation; Chinese Academy of Sciences; National Natural Science Foundation of China; Synfuels China, Co. Ltd; USDOE Office of Science (SC)

Grant/Contract Number:: SC0004737

OSTI ID:: 1610747

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 50 Vol. 140; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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