Graphene Oxide Supercapacitors: A Computer Simulation Study
Graphene Oxide Supercapacitors: A Computer Simulation Study
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DOI：
10.1021/jp5072583
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发表时间：
2014-08-14
影响因子：
3.7
通讯作者：
Kim, Hyung J.
中科院分区：
文献类型：
--
作者：
DeYoung, Andrew D.;Park, Sang-Won;Kim, Hyung J.
采用分子动力学（MD）模拟方法研究了氧化石墨烯（GO）电极平行板结构的超级电容器。通过用羟基修饰石墨烯表面，研究了从0%（纯石墨烯）到100%（完全氧化的氧化石墨烯）的全电极氧化范围。离子液体1-乙基-3-甲基咪唑四氟硼酸盐（EMI+BF4-）作为电解质进行了研究。电容倾向于随着电极氧化的增加而降低，这与最近的几个测量结果一致。这一趋势是由于电极附近离子的重组能力下降，并且随着电极表面羟基密度的增加，双层结构中的间隙扩大。
Supercapacitors with graphene oxide (GO) electrodes in a parallel plate configuration are studied with molecular dynamics (MD) simulations. The full range of electrode oxidation from 0% (pure graphene) to 100% (fully oxidized GO) is investigated by decorating the graphene surface with hydroxyl groups. The ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI+BF4-) is examined as an electrolyte. Capacitance tends to decrease with increasing electrode oxidation, in agreement with several recent measurements. This trend is attributed to the decreasing reorganization ability of ions near the electrode and a widening gap in the double layer structures as the density of hydroxyl groups on the electrode surface increases.