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
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DOI：
10.1021/acs.jpcc.7b04551
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发表时间：
2017-08-31
影响因子：
3.7
通讯作者：
Zhou, Jiangqi
中科院分区：
文献类型：
--
作者：
Chen, Liangliang;Li, Xin;Zhou, Jiangqi
研究了不同构型的氮和硫之间的相互作用，以及对N/S共掺杂石墨烯量子电容的影响。的密度泛函理论计算。发现在吡咯-N原子的存在下，硫原子倾向于从石墨烯平面位错。然而，在吡啶-N的存在下，硫原子在6元环和5元环中都保持其sp2杂化。此外，在低浓度下，硫掺杂产生了接近费米能级的新态，这将共掺杂石墨烯的最大量子电容提高了50%。然而，当另一个氮或硫原子嵌入共掺杂的石墨烯中时，没有进一步的改善。
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.