Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries
Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries
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金属VS2单层：一种有前途的锂离子电池二维负极材料
DOI：
10.1021/jp410969u
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发表时间：
2013-12-05
影响因子：
3.7
通讯作者：
Chen, Zhongfang
中科院分区：
文献类型：
--
作者：
Jing, Yu;Zhou, Zhen;Chen, Zhongfang
通过密度功能理论计算，我们系统地研究了锂在最近合成的VS2单层上的吸附和扩散，与MOS2单层和石墨相比。与MOS2和石墨相比，本质上金属的VS2单层具有较高的理论能力（466 mAh/g），较低或类似的LI扩散屏障，并且平均开路电压为0.93 V（VS LI/LI+）。我们的结果表明，VS2单层可以用作具有高功率密度和快速充电/放电速率的有前途的阳极材料。
By means of density functional theory computations, we systematically investigated the adsorption and diffusion of lithium on the recently synthesized VS2 monolayer, in comparison with MoS2 monolayer and graphite. Intrinsically metallic, VS2 monolayer has a higher theoretical capacity (466 mAh/g), a lower or similar Li diffusion barrier as compared to MoS2 and graphite, and has a low average open-circuit voltage of 0.93 V (vs Li/Li+). Our results suggest that VS2 monolayer can be utilized as a promising anode material for Li ion batteries with high power density and fast charge/discharge rates.