Enhanced Li Adsorption and Diffusion on MoS2 Zigzag Nanoribbons by Edge Effects: A Computational Study

By means of density functional theory computations, we systematically investigated the adsorption and diffusion of Li on the 2-D MoS2 nanosheets and 1-D zigzag MoS2 nanoribbons (ZMoS2NRs), in comparison with MoS2 bulk. Although the Li mobility can be significantly facilitated in MoS2 nanosheets, the...

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Published inThe journal of physical chemistry letters Vol. 3; no. 16; pp. 2221 - 2227
Main Authors Li, Yafei, Wu, Dihua, Zhou, Zhen, Cabrera, Carlos R, Chen, Zhongfang
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 16.08.2012
Subjects
Energy Conversion and Storage; Energy and Charge Transport
nanoribbons
density functional calculations
lithium ion batteries
diffusion
MoS2
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Summary:By means of density functional theory computations, we systematically investigated the adsorption and diffusion of Li on the 2-D MoS2 nanosheets and 1-D zigzag MoS2 nanoribbons (ZMoS2NRs), in comparison with MoS2 bulk. Although the Li mobility can be significantly facilitated in MoS2 nanosheets, their decreased Li binding energies make them less attractive for cathode applications. Because of the presence of unique edge states, ZMoS2NRs have a remarkably enhanced binding interaction with Li without sacrificing the Li mobility, and thus are promising as cathode materials of Li-ion batteries with a high power density and fast charge/discharge rates.
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ISSN:1948-7185
1948-7185
DOI:10.1021/jz300792n