5 years ago

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

Interaction and Quantum Capacitance of Nitrogen/Sulfur Co-Doped Graphene: A Theoretical Calculation
Chengwei Ma, Xin Li, Liangliang Chen, Jiangqi Zhou, Min Wang
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04551

DOI: 10.1021/acs.jpcc.7b04551

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