Solvent effects for CO and H2 adsorption on Cu2O (111) surface: A density functional theory study

Abstract

To investigate solvent effects, CO and H2 adsorption on Cu2O (1 1 1) surface in vacuum, liquid paraffin, methanol and water are studied by using density functional theory (DFT) combined with the conductor-like solvent model (COSMO). When H2 and CO adsorb on Cucus of Cu2O (1 1 1) surface, solvent effects can improve CO and H2 activation. The H–H bond increases with dielectric constant increasing as H2 adsorption on Osuf of Cu2O (1 1 1) surface, and the H–H bond breaks in methanol and water. It is also found that both the structural parameters and Mulliken charges are very sensitive to the COSMO solvent model. In summary, the solvent effects have obvious influence on the clean surface of Cu2O (1 1 1) and the adsorptive behavior.