Can lithium form phases with molybdenum?


Caputo R., Tekin A.

JOURNAL OF SOLID STATE CHEMISTRY, vol.271, pp.230-238, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 271
  • Publication Date: 2019
  • Doi Number: 10.1016/j.jssc.2018.12.057
  • Title of Journal : JOURNAL OF SOLID STATE CHEMISTRY
  • Page Numbers: pp.230-238

Abstract

Lithium and molybdenum do not form binary phases under thermodynamic control, but they might do under kinetic control upon lithiation of MoS2. High Lithiation of MoS2 can either lead to high-lithiated phases [1] or form Li-Mo phases at the lithiation point at which decomposition in Li2S and elemental molybdenum can occur. First-principles crystal structure prediction calculations suggest that the LiMo, monoclinic structure, and Li2Mo, either orthorhombic or tetragonal structures, can be formed under kinetic control as co-products of the overall process of lithiation of MoS2. The computed enthalpies of formation of the Li-Mo phases vary considerably if the long-range dispersion interactions are accounted in for the elemental lithium and molybdenum.