文献类型：期刊文献

英文题名：Metallic VO2 monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: A first-principle study

作者：Wang, Yusheng[1,3]; Song, Nahong[2,3]; Song, Xiaoyan[1]; Zhang, Tianjie[1]; Zhang, Qiaoli[1]; Li, Meng[4]

第一作者：Wang, Yusheng

通讯作者：Wang, Yusheng

机构：[1] School of Mathematics and Statistics, North China University of Water Resources and Electric Power, Zhengzhou Henan, 450046, China; [2] College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou Henan, 450000, China; [3] International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China; [4] College of Science, Zhongyuan University of Technology, Zhengzhou, 450007, China

第一机构：School of Mathematics and Statistics, North China University of Water Resources and Electric Power, Zhengzhou Henan, 450046, China

通讯机构：[1]School of Mathematics and Statistics, North China University of Water Resources and Electric Power, Zhengzhou Henan, 450046, China

年份：2018

卷号：8

期号：20

起止页码：10848-10854

外文期刊名：RSC Advances

收录：EI(收录号：20181304937065);Scopus(收录号：2-s2.0-85044246291)

语种：英文

外文关键词：Monolayers - Secondary batteries - Vanadium dioxide - Materials handling - Open circuit voltage - Potassium - Sodium - Lithium - Anodes - Magnesium - Calcium

摘要：Using density functional theory (DFT), we assess the suitability of monolayer VO2 as promising electrode materials for Li, Na, K, Mg and Ca ion batteries. The metallic VO2 monolayer can offer an intrinsic advantage for the transportation of electrons in materials. The results suggest that VO2 can provide excellent mobility with lower diffusion barriers of 0.043 eV for K, 0.119 eV for Li, 0.098 eV for Na, 0.517 eV for Mg, and 0.306 eV for Ca. The specific capacities of Li, Na and Mg can reach up to 968, 613 and 815 mA h g-1 respectively, which are significantly larger than the corresponding value of graphite. Herein, with high open-circuit voltage the VO2 sheet could be a promising candidate for the anode material in battery applications. ? The Royal Society of Chemistry 2018.