• 文献标题:   Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries
  • 文献类型:   Article
  • 作  者:   SU JC, PEI Y, YANG ZH, WANG XY
  • 作者关键词:  
  • 出版物名称:   RSC ADVANCES
  • ISSN:   2046-2069
  • 通讯作者地址:   Xiangtan Univ
  • 被引频次:   39
  • DOI:   10.1039/c4ra06557c
  • 出版年:   2014

▎ 摘  要

Using first-principles study based on density functional theory (DFT), the adsorption sites, diffusion kinetics, theoretical capacity and average voltage of Na atoms in graphene-like monolayer MoS2 are systematically investigated in comparison with bulk MoS2. It is found that for the graphene-like monolayer MoS2, a maximum theoretical capacity of 335 mA h g(-1) could be achieved by double-side Na adsorption. Upon sodiation process, the graphene-like monolayer MoS2 can maintain a low voltage platform at about 1.0 V. A Na diffusion pathway on the graphene-like monolayer MoS2 is identified as from two adjacent T-sites passing through the nearest-neighbor H site in a zigzag manner. The activation barrier of this process is only 0.11 eV, a considerable decrease compared to that of the bulk MoS2 interlayer migration (0.70 eV), which indicates that Na can diffuse faster in the graphene-like monolayer MoS2 than in bulk MoS2. The present results suggest that the graphene-like monolayer MoS2 can provide excellent battery performance as the anode material of a sodium ion battery.