DFT study on interaction of hydrogen with Pd(1Â 1Â 1)

► DFT study on interaction between hydrogen and palladium. ► Two threefold sites are most preferentially adsorbed. ► Buckling effect gets the lowest value at 1.00 ML coverage but the highest value at 1.50 ML coverage. ► PDOS research shows d electron density splitting. ► d Band center decreases with coverage increases.