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

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.058

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Highlights • The adsorption energy for SO4 is high enough to adsorb on h-BN. • The charges are transferred from B atoms and N atoms to the O atoms of SO4. • When Pd exists on SO4/h-BN, the adsorption energy of SO4 is getting weak. • The strong interaction between Pd and SO4 affects the adsorption energy for SO4. 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. Six stable 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. Graphical abstract Charge density plots of the (Pd&SO4)/h-BN system. The green, blue, yellow, red and silver spheres correspond to B, N, S, O and Pd atoms, respectively. The values on the map are the excess Bader charge of (Pd&SO4)/h-BN system. Download : Download full-size image