Adsorption and Diffusion of Lithium on MoS2 Monolayer: The Role of Strain and Concentration

作者：Chen, H. J.^*; Huang, J.; Lei, X. L.; Wu, M. S.; Liu, G.; Ouyang, C. Y.; Xu, B.

来源：International Journal of Electrochemical Science, 2013, 8(2): 2196-2203.

DOI：10.1016/s1452-3981(23)14301-x

• lithium ion battery
• Electronic structure
• adsorption
• diffusion

Using first-principles calculations, we investigate the effects of external strain and lithium concentration on the adsorption and diffusion of lithium on the MoS2 monolayer. The calculated results show that lithium atoms prefer to adsorb on the top sites of Mo atom from two sides of MoS2 monolayer. Our calculations demonstrate that the binding energy decreases with increasing the external strain, whereas it is not sensitive to the lithium concentration. Additionally, the diffusion energy barrier of lithium adatom does not have evident dependence on both the lithium concentration and external strain. Our calculations suggest that MoS2 monolayer could be a promising electrode material for lithium ion batteries in terms of lithium storage capacity and diffusion kinetics.

• 出版日期2013-2
• 单位江西师范大学