Ab initio study of graphene-like monolayer molybdenum disulfide as a promising anode material for rechargeable sodium ion batteries

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 MoS sub(2) are systematically investigated in comparison with bulk MoS sub(2). It is found that for the gra...

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Bibliographic Details
Published in:RSC advances 2014-01, Vol.4 (81), p.43183-43188
Main Authors: Su, Jingcang, Pei, Yong, Yang, Zhenhua, Wang, Xianyou
Format: Article
Language:English
Subjects:
Activation
Adsorption
Anodes
Diffusion
Electric batteries
Molybdenum disulfide
Monolayers
Sodium
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Summary: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 MoS sub(2) are systematically investigated in comparison with bulk MoS sub(2). It is found that for the graphene-like monolayer MoS sub(2), a maximum theoretical capacity of 335 mA h g super(-1) could be achieved by double-side Na adsorption. Upon sodiation process, the graphene-like monolayer MoS sub(2) can maintain a low voltage platform at about 1.0 V. A Na diffusion pathway on the graphene-like monolayer MoS sub(2) 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 MoS sub(2) interlayer migration (0.70 eV), which indicates that Na can diffuse faster in the graphene-like monolayer MoS sub(2) than in bulk MoS sub(2). The present results suggest that the graphene-like monolayer MoS sub(2) can provide excellent battery performance as the anode material of a sodium ion battery.
ISSN:2046-2069
2046-2069
DOI:10.1039/C4RA06557C