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

Yusheng Wang; Nahong Song; Xiaoyan Song; Tianjie Zhang; Qiaoli Zhang; Meng Li

doi:10.1039/c8ra00861b

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

RSC Adv. 2018 Mar 19;8(20):10848-10854. doi: 10.1039/c8ra00861b. eCollection 2018 Mar 16.

Authors

Yusheng Wang^{1

2}, Nahong Song^{3

2}, Xiaoyan Song¹, Tianjie Zhang¹, Qiaoli Zhang¹, Meng Li⁴

Affiliations

¹ School of Mathematics and Statistics, North China University of Water Resources and Electric Power Zhengzhou Henan 450046 China wangyusheng@ncwu.edu.cn.
² International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University Zhengzhou 450001 China.
³ College of Computer and Information Engineering, Henan University of Economics and Law Zhengzhou Henan 450000 China.
⁴ College of Science, Zhongyuan University of Technology Zhengzhou 450007 China.

Abstract

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.