Figure Abstract (IMAGE)

Dalian Institute of Chemical Physics, Chinese Academy Sciences

Figure Abstract

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Spin density symmetry breaking in single-atom catalysts can significantly enhance the performance of hydrogen evolution reactions. Through interpretable machine learning and theoretical calculations, the research team quantified basic features into composite descriptors with well-defined structure-activity relationships, revealing a direct correlation between spin density symmetry breaking and catalytic activity, and offering new insights for the rational design of high-efficiency catalysts.

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Chinese Journal of Catalysis

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