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• W3155122005 endingPage "149780" @default.
• W3155122005 startingPage "149780" @default.
• W3155122005 abstract "Development of highly efficient, cost effective heteronuclear catalysts has been a huge interest in recent years due to its prime importance in environmental perpetuation. Among the developed catalysts, heteroatom-doped graphene catalysts for CO oxidation have attracted a global attention, due to its unique electronic properties suitable for CO oxidation. In this work, the oxidation mechanism of CO on various VIIIB dimeric metal-doped graphene with four atom vacancies systems ([email protected]) were investigated systematically by density functional theory (DFT) calculations. After a detailed analytic investigation through competition of adsorption performance and stability, [email protected], [email protected] and [email protected] were found to be highly efficient and suitable as CO oxidation catalysts. Further, the heteronuclear dimeric catalysts ([email protected] and [email protected]) were found to possess better catalytic activity over homonuclear dimeric catalyst ([email protected]) with much lower energy barrier for CO oxidation (0.79 eV, 0.49 eV, 0.42 eV for [email protected], [email protected], [email protected]). This investigation opens a new direction in designing the efficient and cost-effective graphene-based catalysts and also provides important hints for the understanding of catalytic reaction mechanisms for CO oxidation catalysis, which provides guidance and ideas for subsequent experimental synthesis of low-cost and efficient catalysts." @default.
• W3155122005 created "2021-04-26" @default.
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• W3155122005 date "2021-08-01" @default.
• W3155122005 modified "2023-10-11" @default.
• W3155122005 title "Exploring the catalytic mechanisms of non-noble VIIIB metal dimer embedded in graphene toward CO oxidation by density functional theory analysis" @default.
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• W3155122005 doi "https://doi.org/10.1016/j.apsusc.2021.149780" @default.
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