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Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2.

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Title: Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2.
Authors: Wu, Lei1 (AUTHOR), Cao, Xin-Rui1,2 (AUTHOR) xinruicao@xmu.edu.cn, Wu, Shun-Qing1 (AUTHOR), Yang, Yong3 (AUTHOR), Zhu, Zi-Zhong1,2 (AUTHOR) zzhu@xmu.edu.cn
Source: Journal of Solid State Chemistry. Aug2020, Vol. 288, pN.PAG-N.PAG. 1p.
Subjects: Electronic structure, Sodium ions, Electronic density of states
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]
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Database: Engineering Source
Description
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]
ISSN:00224596
DOI:10.1016/j.jssc.2020.121383