Can lithium form phases with molybdenum?

Riccarda Caputo; Adem Tekin

doi:10.1016/j.jssc.2018.12.057

Can lithium form phases with molybdenum?

Riccarda Caputo^*, Adem Tekin

^*Corresponding author for this work

Informatics Institute

Shanghai University

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

Lithium and molybdenum do not form binary phases under thermodynamic control, but they might do under kinetic control upon lithiation of MoS ₂ . High Lithiation of MoS ₂ can either lead to high-lithiated phases [1] or form Li-Mo phases at the lithiation point at which decomposition in Li ₂ S and elemental molybdenum can occur. First-principles crystal structure prediction calculations suggest that the LiMo, monoclinic structure, and Li ₂ Mo, either orthorhombic or tetragonal structures, can be formed under kinetic control as co-products of the overall process of lithiation of MoS ₂ . 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.

Original language	English
Pages (from-to)	230-238
Number of pages	9
Journal	Journal of Solid State Chemistry
Volume	271
DOIs	https://doi.org/10.1016/j.jssc.2018.12.057
Publication status	Published - Mar 2019

Bibliographical note

Publisher Copyright:
© 2019 Elsevier Inc.

Keywords

CASPESA
Crystal structure prediction
DFT calculations
Li-Mo phases
Lithiation of MoS2

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Access to Document

10.1016/j.jssc.2018.12.057

Cite this

@article{be9e15a28c6d471fb456b209d7ace078,

title = "Can lithium form phases with molybdenum?",

abstract = " Lithium and molybdenum do not form binary phases under thermodynamic control, but they might do under kinetic control upon lithiation of MoS 2 . High Lithiation of MoS 2 can either lead to high-lithiated phases [1] or form Li-Mo phases at the lithiation point at which decomposition in Li 2 S and elemental molybdenum can occur. First-principles crystal structure prediction calculations suggest that the LiMo, monoclinic structure, and Li 2 Mo, either orthorhombic or tetragonal structures, can be formed under kinetic control as co-products of the overall process of lithiation of MoS 2 . 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.",

keywords = "CASPESA, Crystal structure prediction, DFT calculations, Li-Mo phases, Lithiation of MoS2",

author = "Riccarda Caputo and Adem Tekin",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier Inc.",

year = "2019",

month = mar,

doi = "10.1016/j.jssc.2018.12.057",

language = "English",

volume = "271",

pages = "230--238",

journal = "Journal of Solid State Chemistry",