E3S Web Conf.
Volume 290, 20212021 3rd International Conference on Geoscience and Environmental Chemistry (ICGEC 2021)
|Number of page(s)||4|
|Section||Environmental Chemistry and Chemical Technology Application|
|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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