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

作者：Yafei Li, Dihua Wu, Zhen Zhou,* Carlos R. Cabrera, Zhongfang Chen,*

期刊：J. Phys. Chem. Lett.

卷号：2012, 3, 2221-2227

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 MoS₂nanosheets, 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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