Interaction and Quantum Capacitance of Nitrogen/Sulfur Co-Doped Graphene: A Theoretical Calculation

Liangliang Chen, Xin Li*, Chengwei Ma, Min Wang, Jiangqi Zhou

*Corresponding author for this work

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Abstract

The interaction between different configurations of nitrogen and sulfur, as well as the influence on the quantum capacitance of N/S co-doped graphene. was investigated by applying density functional theory calculations. It was found that the sulfur atom tends to dislocate from the graphene plane in the presence of a pyrrolic-N atom. However, in the presence of pyridinic-N, the sulfur atom maintains its sp2 hybridization in both 6- and 5-membered rings. Moreover, at low concentration, sulfur doping produces a new state close to the Fermi level, which enhances the maximum quantum capacitance of the co-doped graphene up to 50%. Nevertheless, there is no further improvement when another nitrogen or sulfur atom was embedded into the co-doped graphene.

Original languageEnglish
Pages (from-to)18344-18350
Number of pages7
JournalJournal of Physical Chemistry C
Volume121
Issue number34
DOIs
Publication statusPublished - 31 Aug 2017

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Chen, L., Li, X., Ma, C., Wang, M., & Zhou, J. (2017). Interaction and Quantum Capacitance of Nitrogen/Sulfur Co-Doped Graphene: A Theoretical Calculation. Journal of Physical Chemistry C, 121(34), 18344-18350. https://doi.org/10.1021/acs.jpcc.7b04551