期刊
CURRENT APPLIED PHYSICS
卷 20, 期 2, 页码 310-319出版社
ELSEVIER
DOI: 10.1016/j.cap.2019.11.025
关键词
MXenes; Lithium- and sodium-ion battery; Anode material; First-principles calculation
资金
- NSFC [11904081]
- National Science Foundation of Henan Province [182300410203]
- Basic Research Program of Education Bureau of Henan Province [19A140004]
- High Performance Computing Center of Henan Normal University
The electrochemical properties of V2C and V2CT2 (T = O, S) MXenes with and without vacancy as anode materials for Na-ion and Li-ion batteries, have been studied using first-principles calculation. The present results indicate that the adsorption strength of Li-ion and Na-ion on V2CS2 are less than that of O-functionalized, together with a lower diffusion barrier. Simultaneously, V2CS2 monolayer exhibits lower open-circuit voltage (OCV) values of 0.72 and 0.49 V for Li- and Na-ion, respectively. Interestingly, the presence of atomic vanadium vacancy on V2CS2 monolayer exerts more prominent effects on enhancing adsorption strength than that of carbon vacancy for Li-ion and Na-ion, but with an exception for the diffusion of Li-ion and Na-ion on V2CS2 monolayer. The finding suggests that the V2CS2 monolayer is expected to be a potential candidate as anode material for Li-ion and Na-ion battery due to its lower open-circuit voltages and diffusion barriers.
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