| Issue |
E3S Web Conf.
Volume 290, 2021
2021 3rd International Conference on Geoscience and Environmental Chemistry (ICGEC 2021)
|
|
|---|---|---|
| Article Number | 01017 | |
| Number of page(s) | 4 | |
| Section | Environmental Chemistry and Chemical Technology Application | |
| DOI | https://doi.org/10.1051/e3sconf/202129001017 | |
| Published online | 14 July 2021 | |
Mechanism of Oxygen Reduction Reaction for Sulfur-Doped Graphene Catalyst: First-principles research
Jiangxi University of Application Science, Institute of Intelligent Manufacturing Engineering, 330100, Nanchang, Jiangxi, China
a Corresponding author: L2877593958@163.com
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).
© The Authors, published by EDP Sciences, 2021
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