2022
DOI: 10.1002/qua.26960
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Theoretical investigations on the properties of graphene supported metal (Al, Zn, Fe) catalysts and the reaction mechanism of catalyzing water to hydrogen peroxide

Abstract: In this paper, density functional theory (DFT) was used to study the reaction mechanism of the production of hydrogen peroxide from oxygen and water catalyzed by graphene supported metal (Al, Zn, and Fe) catalysts. By comparing the supported stability of metal at different sites on graphene surface, the optimal support sites are determined and then a stable catalyst model is selected. Two different reaction paths for the synthesis of hydrogen peroxide and a competitive reaction path for the generation of hydro… Show more

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