MXenes公司
单层
空位缺陷
材料科学
阳极
开路电压
离子
扩散
电池(电)
电化学
钒
分析化学(期刊)
无机化学
纳米技术
电压
化学
物理
物理化学
结晶学
热力学
电极
功率(物理)
有机化学
量子力学
色谱法
作者
Ya-Meng Li,Yanglong Guo,Zhaoyong Jiao
标识
DOI:10.1016/j.cap.2019.11.025
摘要
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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