Can lithium form phases with molybdenum?

Riccarda Caputo*, Adem Tekin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


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 languageEnglish
Pages (from-to)230-238
Number of pages9
JournalJournal of Solid State Chemistry
Publication statusPublished - Mar 2019

Bibliographical note

Publisher Copyright:
© 2019 Elsevier Inc.


Computational resources were provided by ETH, Zürich, Department of Chemistry and Applied Biosciences during the period 2010-2015, and the National Center for High Performance Computing of Turkey (UHEM), under Grant No. 1002132012 , TÜBİTAK ULAKBİM, High Performance and Grid Computing Center (TRUBA resources), and Informatics Institute of Istanbul Technical University. The authors acknowledges insightful discussions with Professor Reinhard Nesper.

FundersFunder number
Informatics Institute of Istanbul Technical University


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


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