Exploring the reduction reaction mechanism of CO2 on graphene-supported metal dimers using density functional theory.

The reduction of CO₂ into clean energy through electro catalytic technology provides a promising solution to alleviate energy shortages. In this paper, the graphitised material-supported metal dimer used for electro catalytic reduction of CO₂ was proposed, and the reduction reaction mechanism was explored by density functional theory. The results indicate that the hydrogenation reduction of CO₂ tends to occur preferentially, and it was found that improving the stability of catalyst structure can reduce the free energy of reaction and improve the adsorption effect of reactants, which significantly increase the conversion efficiency of CO₂. The activation of CO₂ on the catalyst surface is closely related to the binding of O atoms on the metal sites, the main reduction products and their reaction pathways were clarified. The reduction over potentials of CuCo-C, CuRh-C, CuZn-C and ZnCu-C were 0.915, 0.820, 0.774, and 0.354 V, respectively, thus ZnCu-C had a lower reduction over potential and higher catalytic efficiency. [ABSTRACT FROM AUTHOR]