期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 999, 期 -, 页码 13-20出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2012.08.005
关键词
Molybdenum sulfide; Intercalate; Phase transition; Electrode material
资金
- European Union within FP 7, Project MAHEATT [227541]
- European Union within FP 7, Project INTIF [226639]
- RFBR [11-03-00156-a, 12-03-33022]
The stability of Lithium intercalated 2H- and 1T allotropes of Molybdenum disulfide (LixMoS2) is studied within a density-functional theory framework as function of the Li content (x) and the intercalation sites. Octahedral coordination of Li interstitials in the van der Waals gap is found as the most favorite for both allotropes. The critical content of Lithium, required for the initialization of a 2H -> 1T phase transition is estimated to x approximate to 0.4. For smaller Li contents the hexagonal 2H crystal structure is not changed, while 1T-LixMoS2 compounds adopt a monoclinic lattice. All allotropic forms of LixMoS2 - excluding the monoclinic Li1.0MoS2 structure - show metallic-like character. The monoclinic Li1.0MoS2 is a semiconductor with a band gap of 1.1 eV. Finally, the influence of Li intercalation on the stability of multiwalled MoS2 nanotubes is discussed within a phenomenological model. (C) 2012 Elsevier B.V. All rights reserved.
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