Published in
Royal Society of Chemistry, Journal of Materials Chemistry A: materials for energy and sustainability, 34(8), p. 17507-17515, 2020
DOI: 10.1039/d0ta06203k
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Machine Learning Scheme of Catalytic Activity of Alloys with Intrinsic Descriptors
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Abstract
We develop a universal design scheme based on the machine learning method and the intrinsic properties of substrates and adsorbates, allowing accurate prediction and rapid screening through a large phase space of alloys and multiple adsorbates.