Density Functional Theory Calculations to Increase the Efficiency of Oxygen Electrode Catalysts from Ytterbium Single Atom Catalysts Using Nitrogen Solid Supports
Tao Xu,
Meiling Liu,
Kang Wu
et al.
Abstract:The research and design of oxygen electrode catalysts are of great significance for achieving carbon peak and carbon neutrality goals. In this study, a comprehensive study, including detailed stability, adsorption properties, electronic characteristics, and activity center configuration of ytterbium single-atom catalysts (YbN x -gra) loaded on two-dimensional nanomaterials under acidic conditions, was conducted according to density functional theory calculations. The results indicated that with the increase of… Show more
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