Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 3, Issue 16, Pages 2221-2227Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz300792n
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Funding
- NSFC [21073096]
- MOE Innovation Team [IRT0927]
- 111 Project [B12015]
- Fundamental Research Funds for the Central Universities
- NSF [EPS-1010094]
- Department of Defense [W911NF-12-1-0083]
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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 (ZMoS(2)NRs), 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, ZMoS(2)NRs 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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