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Density functional theory study of lithium intercalation for 5 V LiNi0.5Mn1.5O4 cathode materials

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Title: Density functional theory study of lithium intercalation for 5 V LiNi0.5Mn1.5O4 cathode materials
Authors: Yi, Ting-Feng tfyihit@163.com, Zhu, Yan-Rong1, Zhu, Rong-Sun1
Source: Solid State Ionics. Nov2008, Vol. 179 Issue 38, p2132-2136. 5p.
Subjects: Density functionals, Clathrate compounds, Lithium compounds, Cathodes, Precipitation (Chemistry), Spinel group, Electrochemical analysis
Abstract: Abstract: LiMn2O4 and LiNi0.5Mn1.5O4 spinel cathode materials powder was successfully synthesized by an ultrasonic-assisted co-precipitation (UACP) method. The geometry structures of LiMn2O4 and LiNi0.5Mn1.5O4 are successful optimized and the corresponding electronic structures are then calculated by density functional theory (DFT) plane-wave pseudopotential method. The initial discharge capacity of LiMn2O4 and LiNi0.5Mn1.5O4 are 130.9 and 130.5 mAh·g−1, respectively. The calculated average voltages of Li x Mn2O4 and Li x Ni0.5Mn1.5O4 at the range of 0≤ x ≤1 are 4.28 and 4.66 V, and the errors are 4.39% and 0.74% compared with electrochemical experiment value, respectively. The increase of voltage after doping is related with the different filling of electrons in M–O6 octahedron framework after the intercalation/deintercalation of Li+, and lithium element exists in spinel materials in form of ions. [Copyright &y& Elsevier]
Copyright of Solid State Ionics is the property of Elsevier B.V. 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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DbLabel: Engineering Source
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  Data: Density functional theory study of lithium intercalation for 5 V LiNi<subscript>0.5</subscript>Mn<subscript>1.5</subscript>O<subscript>4</subscript> cathode materials
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  Label: Authors
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  Data: <searchLink fieldCode="AR" term="%22Yi%2C+Ting-Feng%22">Yi, Ting-Feng</searchLink><i> tfyihit@163.com</i><br /><searchLink fieldCode="AR" term="%22Zhu%2C+Yan-Rong%22">Zhu, Yan-Rong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhu%2C+Rong-Sun%22">Zhu, Rong-Sun</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Solid+State+Ionics%22">Solid State Ionics</searchLink>. Nov2008, Vol. 179 Issue 38, p2132-2136. 5p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Clathrate+compounds%22">Clathrate compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Lithium+compounds%22">Lithium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Cathodes%22">Cathodes</searchLink><br /><searchLink fieldCode="DE" term="%22Precipitation+%28Chemistry%29%22">Precipitation (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Spinel+group%22">Spinel group</searchLink><br /><searchLink fieldCode="DE" term="%22Electrochemical+analysis%22">Electrochemical analysis</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Abstract: LiMn2O4 and LiNi0.5Mn1.5O4 spinel cathode materials powder was successfully synthesized by an ultrasonic-assisted co-precipitation (UACP) method. The geometry structures of LiMn2O4 and LiNi0.5Mn1.5O4 are successful optimized and the corresponding electronic structures are then calculated by density functional theory (DFT) plane-wave pseudopotential method. The initial discharge capacity of LiMn2O4 and LiNi0.5Mn1.5O4 are 130.9 and 130.5 mAh·g−1, respectively. The calculated average voltages of Li x Mn2O4 and Li x Ni0.5Mn1.5O4 at the range of 0≤ x ≤1 are 4.28 and 4.66 V, and the errors are 4.39% and 0.74% compared with electrochemical experiment value, respectively. The increase of voltage after doping is related with the different filling of electrons in M–O6 octahedron framework after the intercalation/deintercalation of Li+, and lithium element exists in spinel materials in form of ions. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Solid State Ionics is the property of Elsevier B.V. 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.ssi.2008.07.016
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      – Code: eng
        Text: English
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        PageCount: 5
        StartPage: 2132
    Subjects:
      – SubjectFull: Density functionals
        Type: general
      – SubjectFull: Clathrate compounds
        Type: general
      – SubjectFull: Lithium compounds
        Type: general
      – SubjectFull: Cathodes
        Type: general
      – SubjectFull: Precipitation (Chemistry)
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      – SubjectFull: Spinel group
        Type: general
      – SubjectFull: Electrochemical analysis
        Type: general
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      – TitleFull: Density functional theory study of lithium intercalation for 5 V LiNi0.5Mn1.5O4 cathode materials
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            NameFull: Yi, Ting-Feng
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            NameFull: Zhu, Yan-Rong
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            NameFull: Zhu, Rong-Sun
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              Text: Nov2008
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              Y: 2008
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              Value: 179
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              Value: 38
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