▎ 摘　　要

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 hydrogen are discussed, the microscopic reaction mechanism of the synthesis of hydrogen peroxide catalyzed by water and oxygen is investigated in detail. The stable structures of reactants, intermediates, and products in each path are optimized. By comparing the activation energies of different reaction paths, the optimal reaction paths are obtained, and the possibility of side reaction products is predicted. At the same time, the electron density, band structure, and density of states characteristics of these graphene supported metal catalysts are studied. The correlation between the physical properties of the three catalysts and their catalytic performances is analyzed. It is predicted that Al, Zn, and Fe catalysts supported by graphene may have the ability to directly generate hydrogen peroxide in industrial wastewater treatment.