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 | |
| Publication status | Published - Mar 2019 |
Bibliographical note
Publisher Copyright:© 2019 Elsevier Inc.
Funding
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.
| Funders | Funder number |
|---|---|
| Informatics Institute of Istanbul Technical University |
Keywords
- CASPESA
- Crystal structure prediction
- DFT calculations
- Li-Mo phases
- Lithiation of MoS2
