Adsorption and dissociation of H 2O on Cu 2O(100): A computational study

Abstract

Abstract The adsorption and dissociation of water on Cu 2O(100) have been investigated by the density functional theory-generalized gradient approximation (DFT-GGA) method. The corresponding reaction energies, the structures of the transition states and the activation energies were determined. Calculations with and without dipole correction were both studied to get an understanding of the effect of the dipole moment on the adsorption and reaction of water on dipole surface Cu 2O(100). When dipole correction was added, the adsorption energies of H 2O on different sites generally decreased. The calculated activation barriers for H x O ( x = 1, 2) dehydrogenation are 0.42 eV (1.01 eV without the dipole correction) and 1.86 eV, respectively, including the zero point energy correction. The first dehydrogenation outcome is energetically the most stable product.