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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]
Copyright of Journal of Solid State Chemistry is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
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  Data: Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2.
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  Data: <searchLink fieldCode="AR" term="%22Wu%2C+Lei%22">Wu, Lei</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cao%2C+Xin-Rui%22">Cao, Xin-Rui</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> xinruicao@xmu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Wu%2C+Shun-Qing%22">Wu, Shun-Qing</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yang%2C+Yong%22">Yang, Yong</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhu%2C+Zi-Zhong%22">Zhu, Zi-Zhong</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> zzhu@xmu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Solid+State+Chemistry%22">Journal of Solid State Chemistry</searchLink>. Aug2020, Vol. 288, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Sodium+ions%22">Sodium ions</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+density+of+states%22">Electronic density of states</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Solid State Chemistry is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jssc.2020.121383
    Languages:
      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
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      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Sodium ions
        Type: general
      – SubjectFull: Electronic density of states
        Type: general
    Titles:
      – TitleFull: Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2.
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            NameFull: Wu, Lei
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            NameFull: Cao, Xin-Rui
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            NameFull: Wu, Shun-Qing
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            NameFull: Yang, Yong
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            NameFull: Zhu, Zi-Zhong
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          Dates:
            – D: 01
              M: 08
              Text: Aug2020
              Type: published
              Y: 2020
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              Value: 288
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            – TitleFull: Journal of Solid State Chemistry
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