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Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2.
- Source :
-
Journal of Solid State Chemistry . Aug2020, Vol. 288, pN.PAG-N.PAG. 1p. - Publication Year :
- 2020
-
Abstract
- Both the LiVO 2 and NaVO 2 play pivotal roles in the cathode materials of Li/Na ion batteries due to their high capacity and good stability. In this paper, the electronic structures and electrochemical properties of LiVO 2 and NaVO 2 are studied by the first-principles method. The delithiation/desodiation processes are calculated and the emphasis is put on the redox processes based on the analysis of the calculated Bader charges. Results show that both the V and O ions participate in the redox reaction processes, with V ions lose much more electrons than O ions. Electronic structures, such as the electronic density of states, V–O bonding characters during the delithiation/desodiation processes are employed to comparatively study the redox processes in LiVO 2 and NaVO 2. The magnetism of Li 1- x VO 2 and Na 1- x VO 2 during the delithiation/desodiation processes are elucidated by the Stoner criterion. Contour plots of the deformation charge densities in VO 2. Image 1 [ABSTRACT FROM AUTHOR]
- Subjects :
- *ELECTRONIC structure
*SODIUM ions
*ELECTRONIC density of states
Subjects
Details
- Language :
- English
- ISSN :
- 00224596
- Volume :
- 288
- Database :
- Academic Search Index
- Journal :
- Journal of Solid State Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 143801305
- Full Text :
- https://doi.org/10.1016/j.jssc.2020.121383