Effects of the S-Doped Carbon Supported Pt Catalyst on Oxygen Reduction Reaction by Density Functional Theory

被引：0
|
作者：
Ye, Weizhen [1 ]
Ren, Qiang [1 ]
Wang, Chunlu [1 ]
Qu, Yakun [1 ]
机构：
[1] SINOPEC Research Institute of Petroleum Processing Co., Ltd., Beijing,100083, China
来源：
Shiyou Xuebao, Shiyou Jiagong/Acta Petrolei Sinica (Petroleum Processing Section) | 2024年 / 40卷 / 04期
关键词：
The effects of S-dopcd and un-dopcd carbon supported Pt catalysts on oxygen reduction reaction (ORR) were studicd 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 rcsults show that S-doping caused electrons transfer on the surfacc 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. © 2024 Editorial Office of Acta Petrolei Sinica. All rights reserved;
D O I：
10.3969/j.issn.1001-8719.2024.04.009
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页码：931 / 941
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