Effects of the S-Doped Carbon Supported Pt Catalyst on Oxygen Reduction Reaction by Density Functional Theory
The effects of S-doped and un-doped carbon supported Pt catalysts on oxygen reduction reaction(ORR)were studied by density functional theory.The metal-support interaction was analyzed from three aspects:charge distribution,density of states and d-band center.Moreover,the adsorption of ORR intermediates on catalysts was studied,and the overpotential of ORR was calculated.The results show that S-doping caused electrons transfer on the surface of carbon carrier,and the electrons on S were transferred to adjacent C atoms.After loading Pt particles,the electrons on Pt metal were transferred to carbon carrier.This also suggests that the adsorption of Pt on S-doped carbon carrier is stronger,thus forming the Pt—C and Pt—S bonds,and further enhancing the dispersion and stability of Pt nanoparticles.Then S-doping lowers d-band center of the catalyst,thus weakening the adsorption of ORR intermediates,and decreasing the overpotential of ORR,which indicates that the catalytic activity of catalyst can be improved by doping S.
S-dopingPt based catalystoxygen reduction reactiondensity functional theorydensity of statesd band centeroverpotential
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