文章基本信息

标题：Mechanism of Oxygen Reduction Reaction for Sulfur-Doped Graphene Catalyst: First-principles research
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作者：Guifa Li ; Hui Wang
期刊名称：E3S Web of Conferences
印刷版ISSN：2267-1242
电子版ISSN：2267-1242
出版年度：2021
卷号：290
页码：1-4
DOI：10.1051/e3sconf/202129001017
语种：English
出版社：EDP Sciences
摘要：The mechanism of oxygen reduction reaction for surfur-doped graphene catalyst was investigated by first-principles calculation. Several parameters, such geometry structure, reaction energy and electronic structure were used to analyze the reaction process. The results show that the OOH molecule absorbed on S-graphene with pyridine structure exhibits chemical adsorption. But the OOH molecule on S-graphene with pyrrole structure performs physical adsorption. The adsorbed energies of OOH molecule on S-graphene prove such phenomenon. The electronic structure shows that the excellent ORR of OOH molecule on S-graphene with pyridine structure comes from their adjacent energy level of valence electron no matter in highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO).