Quantum-Chemical Modeling of the Catalytic Activity of Graphene Doped with Metal Phthalocyanines in ORR
نویسندگان
چکیده
The active centers of carbon catalysts doped with cobalt, nickel, copper, manganese, zinc, and chromium were modeled by density functional theory methods. Likewise, the thermodynamics oxygen reduction reaction (ORR) on model determined. features chemical properties chromium-containing material, namely its spontaneous oxidation into hydroxo form, revealed. In addition, it was established that among studied catalysts, graphene cobalt showed best properties.
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ژورنال
عنوان ژورنال: Catalysts
سال: 2022
ISSN: ['2073-4344']
DOI: https://doi.org/10.3390/catal12070786