文章基本信息

标题：Defect-Mediated Lithium Adsorption and Diffusion on Monolayer Molybdenum Disulfide
本地全文：下载
作者：Xiaoli Sun ; Zhiguo Wang ; Y. Q. Fu 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：5
期号：1
DOI：10.1038/srep18712
语种：English
出版社：Springer Nature
摘要：Monolayer Molybdenum Disulfide (MoS₂) is a promising anode material for lithium ion batteries because of its high capacities. In this work, first principle calculations based on spin density functional theory were performed to investigate adsorption and diffusion of lithium on monolayer MoS₂ with defects, such as single- and few-atom vacancies, antisite, and grain boundary. The values of adsorption energies on the monolayer MoS₂ with the defects were increased compared to those on the pristine MoS₂. The presence of defects causes that the Li is strongly bound to the monolayer MoS₂ with adsorption energies in the range between 2.81 and 3.80 eV. The donation of Li 2 s electron to the defects causes an enhancement of adsorption of Li on the monolayer MoS₂. At the same time, the presence of defects does not apparently affect the diffusion of Li, and the energy barriers are in the range of 0.25–0.42 eV. The presence of the defects can enhance the energy storage capacity, suggesting that the monolayer MoS₂ with defects is a suitable anode material for the Li-ion batteries.