Density functional theory calculations for Pd adsorption on SO4 adsorbed on h-BN

We calculated the adsorption of SO4 on h-BN and Pd on SO4 adsorbed on h-BN by using first-principles calculations based on density-functional theory. able configurations were found for SO4/h-BN, in which three O atoms of the SO4 molecule bond to the h-BN surface. The adsorption energy of SO4 to h-BN is 1.46 eV. When a Pd atom is added, Pd binds chemically to two O atoms of the SO4. The stable position of Pd is located between the two O atoms and on top of the bridge site of h-BN. The B–O bond length near Pd is longer than that in SO4/h-BN without Pd due to hybridization of the Pd orbital and the O orbital. This means that the B–O bond may be broken when Pd is present. Our results are highly valuable for experimentalists using h-BN as a catalyst substrate.