Theoretical studies of adsorption property on Ir4/MgO and Ir4/γ-Al2O3

The adsorption properties of atomic and molecular species on Ir4/MgO and Ir4/γ-Al2O3 have been systematically studied by means of planewave density functional theory (DFT) calculations using the periodic boundary conditions. The binding energies of these species were ordered as follows: H2O