Dft Study on the Co Catalytic Oxidation Reaction on Ptcu-Embedded Graphene

Abstract

PtCu-embedded graphene (PtCu/graphene) is one of the high-efficiency catalysts in catalytic oxidation of CO. In this paper, CO catalytic oxidation on PtCu/graphene is studied by density functional theory. According to the calculation, the coadsorption configuration is more stable than the configuration of O₂ or CO adsorption on PtCu/graphene. Thus, the reaction mechanism of catalytic CO oxidation is the LH mechanism, which proceeds via two steps with barrier energies of 0.21 eV and 0.52 eV, respectively. Compared with pure Pt/graphene and Cu/graphene, Pt mixed in Cu can lower the barrier energy, improving the catalytic activity. Therefore, the research of PtCu/graphene can provide a certain reference value and guidance for the study of another similar catalytic CO oxidation.