期刊
CHEMICAL PHYSICS
卷 529, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2019.110583
关键词
-
资金
- National Natural Science Foundation of China [51574090]
By using means of density functional theory calculations, we reported the heterostructure consisting of monolayer MoSSe and graphene, as a promising anode material for lithium ion batteries. We investigated the adsorption and diffusion of lithium atoms in the MoSSe and MoSSe_graphene heterostructures, and we found that the combination with graphene makes the lithium atoms' adsorption more stable, meanwhile, the diffusion barriers on the surface are lower than that at the interface, which are comparable to the barriers on the corresponding monolayers. The maximum lithium storage capacity of the heterostructure is enhanced to 390 mAh/g. Our work made a comparison with all the typical structures of MoSSe and MoSSe_graphene, and suggests that the S side of MoSSe-2 combined with graphene and the Se side of MoSSe-2 combined with graphene are the promising materials for their higher lithium capacity and charge/discharge rates.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据