DFT study of In2O3-catalyzed methanol synthesis from CO2 and CO hydrogenation on the defective site

Abstract

Research on the mechanism of methanol synthesis from CO₂ hydrogenation on the defective surface of In₂O₃ catalyst plays a pivotal role in the promotion of its catalytic performance and the catalytic conversion of CO₂. Methanol synthesis from the hydrogenation of CO₂ and CO on the vacancy site, consisting of O_v1 and O_v2, of the defective In₂O₃(110) surface (D surface) has been studied using the density functional theory method in the present work. The calculated results indicate that the HCOO route and RWGS route both are possible reaction pathways for methanol synthesis on the D surface. In the HCOO route, the reaction of p-HCOO with the surface H atom to form H₂COO species is the rate-determining step, with an activation barrier of 1.25 eV. In the RWGS route, the dissociation of CO₂ to CO on the D surface with a barrier of 0.99 eV is the rate-determining step for methanol synthesis. The hydrogenation of CO and HCO species on the D surface both are kinetically and energetically favorable.