A DFT study the solvent effects of H2 adsorption on Cu(h k l) surface

Density functional theory (DFT) combined with conductor-like solvent model (COSMO) have been performed to study the solvent effects of H2 adsorption on Cu(h k l) surface. The result shows H2 can not be parallel adsorbed on Cu(h k l) surface in gas phase and only vertical adsorbed. At this moment, the binding energies are small and H2 orientation with respect to Cu(h k l) surfaces is not a determining parameter. In liquid paraffin, when H2 adsorbs vertically on Cu(h k l) surface, solvent effects not only influences the adsorptive stability, but also improves the ability of H2 activation; When H2 vertical adsorption on Cu(h k l) surface at 1/4 and 1/2 coverage, H–H bond is broken by solvent effects. However, no stable structures at 3/4 and 1 ML coverage are found, indicating that it is impossible to get H2 parallel adsorption on Cu(h k l) surfaces at 3/4 and 1 ML coverages due to the repulsion between adsorbed H2 molecules.