期刊
RSC ADVANCES
卷 4, 期 81, 页码 43183-43188出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra06557c
关键词
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资金
- National Natural Science Foundation of China [51472211]
- Scientific and Technical Achievement Transformation Fund of Hunan Province [2012CK1006]
- Key Project of Strategic New Industry of Hunan Province [2013GK4018]
- Science and Technology plan Foundation of Hunan Province [2013FJ4062]
- Natural Science Foundation of China [21103144]
- Hunan Provincial Natural Science Foundation of China [12JJ7002, 12JJ1003]
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.
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