Issue 30, 2017

Comparison of Li, Na, Mg and Al-ion insertion in vanadium pentoxides and vanadium dioxides

Abstract

Vanadium oxides (VO) are among the most promising electrode materials for advanced electrochemical batteries since they are able to operate in most major types of batteries (Li, Na, Mg and Al-ion). The practical development of VO electrodes, however, is complicated by the presence of multiple VO stoichiometries and phases with distinctly different lattice stabilities, electronic properties and, hence, metal ion insertion thermodynamics and kinetics. We present a systematic comparative ab initio study of four most stable VO phases (α-V2O5, β-V2O5, VO2(R) and VO2(B)) and their interaction mechanism with Li, Na, Mg, and Al atoms. Our results show that among the studied phases, rutile VO2(R) exhibits the largest Al binding energy and a low Al diffusion barrier, which makes it quite promising for Al-ion batteries. At the same time, the β-V2O5 phase exhibits the highest binding energy for Mg insertion and significant reduction of the Mg diffusion barrier compared to conventionally used α-V2O5. Our results highlight the benefits of rational phase engineering and may assist further experimental studies of high performance VO electrodes for Na, Mg, and Al-ion batteries.

Graphical abstract: Comparison of Li, Na, Mg and Al-ion insertion in vanadium pentoxides and vanadium dioxides

Supplementary files

Article information

Article type
Paper
Submitted
28 Feb 2017
Accepted
19 Mar 2017
First published
28 Mar 2017
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2017,7, 18643-18649

Comparison of Li, Na, Mg and Al-ion insertion in vanadium pentoxides and vanadium dioxides

Vadym V. Kulish and S. Manzhos, RSC Adv., 2017, 7, 18643 DOI: 10.1039/C7RA02474F

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