Determining surface-specific Hubbard-U corrections and identifying key adsorbates on nickel and cobalt oxide catalyst surfaces

Physical Chemistry Chemical Physics（2023）

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摘要

A synergistic application of XPS and DFT+ U is used to determine surface specific U values for NiO (100) and Co 3 O 4 (100), and to identify adsorbed surface moieties corresponding to experimentally observed XPS shifts.

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关键词

catalyst,key adsorbates,surfaces,nickel,surface-specific

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