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Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects

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Title: Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects
Authors: Han, Young-Kyu1 ykhan@lgchem.com, Jung, Jaehoon1, Yu, Sunghoon2, Lee, Hochun3 dukelee@kumoh.ac.kr
Source: Journal of Power Sources. Feb2009, Vol. 187 Issue 2, p581-585. 5p.
Subjects: Lithium-ion batteries, Battery additives, Electrolytes, High voltages, Ionization (Atomic physics), Oxidation, Potential theory (Physics), Density functionals
Abstract: Abstract: Calculations are made of the ionization potential (IP) and the oxidation potential (E ox) values of 108 organic molecules that are potential electrolyte additives for the overcharge protection of lithium-ion batteries (LIBs). The calculated E ox values are in close agreement with the experimental ones, where the root-mean-square deviation is 0.08V and the maximum deviation is 0.15V. The molecules exhibiting high E ox (>4.5V) show one of the following two features: (1) IP>7.70eV or (2) IP<7.70eV with a relatively large molecule size. Consideration of bulk solvent effects, in particular the electrostatic attraction between solute and solvent, is crucial in determining E ox. Considering its accuracy and reliability, the density functional calculation is recommended as a useful tool for screening electrolyte additives for LIBs. [Copyright &y& Elsevier]
Copyright of Journal of Power Sources 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.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 36338771
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects
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  Data: &lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Lithium-ion+batteries%22&quot;&gt;Lithium-ion batteries&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Battery+additives%22&quot;&gt;Battery additives&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Electrolytes%22&quot;&gt;Electrolytes&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22High+voltages%22&quot;&gt;High voltages&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Ionization+%28Atomic+physics%29%22&quot;&gt;Ionization (Atomic physics)&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Oxidation%22&quot;&gt;Oxidation&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Potential+theory+%28Physics%29%22&quot;&gt;Potential theory (Physics)&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Density+functionals%22&quot;&gt;Density functionals&lt;/searchLink&gt;
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  Data: Abstract: Calculations are made of the ionization potential (IP) and the oxidation potential (E ox) values of 108 organic molecules that are potential electrolyte additives for the overcharge protection of lithium-ion batteries (LIBs). The calculated E ox values are in close agreement with the experimental ones, where the root-mean-square deviation is 0.08V and the maximum deviation is 0.15V. The molecules exhibiting high E ox (&gt;4.5V) show one of the following two features: (1) IP&gt;7.70eV or (2) IP&lt;7.70eV with a relatively large molecule size. Consideration of bulk solvent effects, in particular the electrostatic attraction between solute and solvent, is crucial in determining E ox. Considering its accuracy and reliability, the density functional calculation is recommended as a useful tool for screening electrolyte additives for LIBs. [Copyright &amp;y&amp; Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: &lt;i&gt;Copyright of Journal of Power Sources is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder&#39;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.&lt;/i&gt; (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jpowsour.2008.10.137
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      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 5
        StartPage: 581
    Subjects:
      – SubjectFull: Lithium-ion batteries
        Type: general
      – SubjectFull: Battery additives
        Type: general
      – SubjectFull: Electrolytes
        Type: general
      – SubjectFull: High voltages
        Type: general
      – SubjectFull: Ionization (Atomic physics)
        Type: general
      – SubjectFull: Oxidation
        Type: general
      – SubjectFull: Potential theory (Physics)
        Type: general
      – SubjectFull: Density functionals
        Type: general
    Titles:
      – TitleFull: Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects
        Type: main
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          Name:
            NameFull: Han, Young-Kyu
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            NameFull: Jung, Jaehoon
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            NameFull: Yu, Sunghoon
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            NameFull: Lee, Hochun
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          Dates:
            – D: 15
              M: 02
              Text: Feb2009
              Type: published
              Y: 2009
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              Value: 03787753
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              Value: 187
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              Value: 2
          Titles:
            – TitleFull: Journal of Power Sources
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