1. Phosphorus and nitrogen co-doped-graphene: Stability and catalytic activity in oxygen reduction reaction
- Author
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Jinmin Guo, Weiwei Shao, Hongfeng Yan, Manhong Zhao, Yang-Yi Liu, Qiufeng Fang, Tianle Xia, Jinlong Wang, and Xiao-Chun Li
- Subjects
DFT ,ORR ,Graphene ,Phosphorus ,Nitrogen ,Chemistry ,QD1-999 - Abstract
This study systematically investigated the stable configurations and oxygen reduction reaction (ORR) catalytic activity of PN co-doped graphene using first-principles methods. We found that PN co-doped graphene substrates are generally highly stable. The adsorption energy of adsorbates is linearly positively correlated with the number of electrons obtained from the substrate. The P atoms serve as catalytic activity sites, the co-doping of N significantly enhances the adsorption energies of intermediate species in the ORR process, facilitating the direct dissociation of O2 and O2H. The solvation effect has a non-negligible impact on the adsorption energy of adsorbates, especially for O2. Due to the excessive adsorption of O, it poisons and inhibits the catalytic activity of P active sites for ORR. However, after O adsorption, the C atoms neighboring the PN impurity atoms in the P-Nn-Gra (n=2,3) substrates exhibit better catalytic activity than that of graphene doped with P/N alone. The P-Nn-defect-Gra (n=2,3,4) substrates are potential catalysts with good HER catalytic activity.
- Published
- 2024
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