Density functional theory calculations of surface properties and H2 adsorption on the Cu2O (1Â 1Â 1) surface

► H2 molecule is only very weakly bound to the Cu2O (1 1 1)-CuCUS surface. ► H2 on CuCUS site parallel to O-terminated Cu2O (1 1 1) surface and H2 molecule adsorption on Cu2 site parallel to Cu-terminated Cu2O (1 1 1) surface are the most favored. ► CuCUS 3d has moved to a lower energy compared to that before H2 adsorption. ► The sharp band of CuCUS 4s is delocalized due to adsorbed H2.