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

► DFT-COSMO method was used to examine H2 adsorption on Cu(h k l) surface. ► H2 can not be parallel adsorbed on Cu(h k l) surface and only vertical adsorption in gas phase. ► Solvent effects improve the ability of H2 activation when H2 vertically adsorb on Cu(h k l) surface. ► H-H bond of H2 parallel adsorption on Cu(h k l) surface is broken spontaneously due to solvent effects.