First-principle study of the Nbn+1CnT2 systems as electrode materials for supercapacitors
First-principle study of the Nbn+1CnT2 systems as electrode materials for supercapacitors
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Nbn 1CnT2体系作为超级电容器电极材料的第一性原理研究
DOI：
10.1016/j.commatsci.2017.11.019
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发表时间：
2018-02-15
影响因子：
3.3
通讯作者：
Zhang, Xitian
中科院分区：
文献类型：
--
作者：
Bai, Lina;Yin, Haitao;Zhang, Xitian
MXene has attracted significant attention as a promising electrode material for energy storage applications. In this study, the energy storage properties of Nbn+1Cn (n = 1 or 2), as a member of the MXene family, are investigated by using the first-principle density-functional theory. Bare Nb2C and Nb3C2 systems show an extremely high theoretical capacitance of Li atoms. It is determined that the surface termination has a considerable impact on the energy storage properties. The F- or O-terminated surfaces promote a charge transfer between the adatom and the surface. However, these terminations obviously reduce the electronic conductivity and the rate performance in the charge/discharge process. Moreover, the F-and OH-functional groups on the Nbn+1Cn surfaces can be removed through metal atom absorption. Our findings can be useful in designing MXene-based electrode materials for energy storage applications. (C) 2017 Elsevier B.V. All rights reserved.
