Density-functional study of LixMoS2 intercalates (0 <= x <= 1)

作者：Enyashin Andrey N^*; Seifert Gotthard

来源：Computational and Theoretical Chemistry, 2012, 999: 13-20.

DOI：10.1016/j.comptc.2012.08.005

• Molybdenum sulfide
• Intercalate
• Phase transition
• Electrode material

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.

• 出版日期2012-11-1