Analyzing the Active Site and Predicting the Overall Activity of Alloy Catalysts
Quan Zhou,
Hongwei Shou,
Sicong Qiao
et al.
Abstract:As one of the potential catalysts, disordered solid solution alloys can offer a wealth of catalytic sites. However, accurately evaluating their activity localization structure and overall activity from each individual site remains a formidable challenge. Herein, an approach based on density functional theory and machine learning was used to obtain a large number of sites of the Pt−Ru alloy as the model multisite catalyst for the hydrogen evolution reaction. Subsequently, a series of statistical approaches were… Show more
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