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The coordination environment of Ru centers determines their catalytic performance, however, much less attention is focused on cluster‐induced charge transfer in a Ru single‐atom system. Herein, by density functional theory (DFT) calculations, a competitive coordination‐pairing between Ru clusters (RuRu bond) and single‐atoms (RuO bond) is revealed leading to the charge redistribution between Ru...
The density functional theory calculation results reveal that the adjacent defect concentration and electronic spin state can effectively activate the CoIII sites in the atomically thin nanosheets, facilitating the thermodynamic transformation of *O to *OOH, thus offering ultrahigh charge transfer properties and efficiently stabilizing the phase. This undoubtedly evidences that, for metal sulfides,...
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