The adsorption and dissociation of water on Cu2O（100） have been investigated by the density functional theory-generalized gradient approximation （DFT-GGA） method. The corresponding reaction energies, the structure...The adsorption and dissociation of water on Cu2O（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 Cu2O（100）. When dipole correction was added, the adsorption energies of H2O on different sites generally decreased. The calculated activation barriers for HxO （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.展开更多
文摘The adsorption and dissociation of water on Cu2O（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 Cu2O（100）. When dipole correction was added, the adsorption energies of H2O on different sites generally decreased. The calculated activation barriers for HxO （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.
