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, YS[1];Wang, YS[2]

机构：[1]North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[3]Zhengzhou Univ, Sch Phys & Engn, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R China;[4]Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Henan, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China;[2]corresponding author), Zhengzhou Univ, Sch Phys & Engn, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R 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：;WOS:【SCI-EXPANDED(收录号:WOS:000429534200015)】；

基金：This work was supported by the NSF of China (Grant No. 11404112), the Key Scientific Research Project of Colleges and Universities of Henan Province (Grant No. 16A140024) and Research in Cutting-edge Technologies of Zhengzhou (Grant No. 141PRKXF622).

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 0.043eV 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.