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• W2049203906 endingPage "425" @default.
• W2049203906 startingPage "418" @default.
• W2049203906 abstract "Charge density plots of the (Pd&SO 4 )/graphene system. The brown, yellow, red and silver spheres correspond to C, S, O and Pd atoms, respectively. The values on the map are the excess Bader charge of (Pd&SO 4 )/graphene system. • The adsorption energy for SO 4 is high enough to adsorb on graphene. • The charges are transferred from graphene to the O atoms of SO 4 . • When Pd exists on SO 4 /graphene, the C–O bound is getting weak. • The strong interaction between Pd and SO 4 affects the adsorption energy for SO 4 . We investigated the adsorption of SO 4 on graphene surfaces, and Pd on the adsorbed SO 4 on graphene, by using first-principles calculations based on the density-functional theory. Three stable configurations were found for SO 4 /graphene, in which three O atoms in the SO 4 molecule bond to the graphene surface. The adsorption energies of SO 4 onto graphene and that of Pd&SO 4 onto graphene are 1.61 eV and 0.38 eV, respectively. A Pd atom added binds chemically to two O atoms of SO 4 . The stable position of Pd is between two O atoms and on top of the bridge site between two C atoms of graphene. The O–C bond length near Pd is longer than that in SO 4 /graphene without Pd because of the hybridization of the Pd orbital and the O orbital. This means that the C–O bond may be dissociated when Pd is present. Our results are highly valuable for experimentalists using graphene as a catalyst substrate." @default.
• W2049203906 created "2016-06-24" @default.
• W2049203906 creator A5014157947 @default.
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• W2049203906 date "2014-02-01" @default.
• W2049203906 modified "2023-10-17" @default.
• W2049203906 title "DFT calculations for SO4/graphene with and without a Pd atom" @default.
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• W2049203906 doi "https://doi.org/10.1016/j.commatsci.2013.11.004" @default.
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