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

^*Bu çalışma için yazışmadan sorumlu yazar

Bilişim Enstitüsü

Shanghai University

Araştırma çıktısı: Dergi yayını › Makale › Hakem

4 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	230-238
Sayfa sayısı	9
Dergi	Journal of Solid State Chemistry
Hacim	271
DOI'lar	https://doi.org/10.1016/j.jssc.2018.12.057
Yayın durumu	Yayınlandı - Mar 2019

Bibliyografik not

Publisher Copyright:
© 2019 Elsevier Inc.

Finansman

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.

Finansörler
Informatics Institute of Istanbul Technical University

Belgeye Erişim

10.1016/j.jssc.2018.12.057

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

@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",