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

Yafei Li; Dihua Wu; Zhen Zhou; Carlos R Cabrera; Zhongfang Chen

doi:10.1021/jz300792n

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

J Phys Chem Lett. 2012 Aug 16;3(16):2221-7. doi: 10.1021/jz300792n. Epub 2012 Aug 2.

Authors

Yafei Li^{1

2}, Dihua Wu¹, Zhen Zhou¹, Carlos R Cabrera², Zhongfang Chen²

Affiliations

¹ †Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Nankai University, Tianjin 300071, China.
² ‡Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931.

PMID: 26295774
DOI: 10.1021/jz300792n

Abstract

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.

Keywords: MoS2; density functional calculations; diffusion; lithium ion batteries; nanoribbons.