CO2 adsorption on hydroxylated In2O3(110)

Abstract

Catalytic synthesis of methanol from CO₂ is one route to produce added-value chemicals from a greenhouse gas. Here, density functional theory calculations and ab initio thermodynamics are used to study CO₂ adsorption on In₂O₃(110) in the presence of H₂ and H₂O. We find that the surface is heavily hydroxylated by either H₂ or H₂O and that hydroxylation promotes H₂-induced vacancy formation. Moreover, CO₂ adsorbs rather in a CO₂⁻ configuration on hydroxylated In₂O₃(110) than on oxygen vacancy sites. The results suggest that hydroxylation-induced oxidation-state changes of In-ions play a significant role in CO₂ adsorption and activation during methanol synthesis.