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Abstract <p>The high-capacity but unstable LiNiO<InlineEquation ID="IEq7"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="43580_2024_1064_Article_IEq3.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> (LNO) cathode material for lithium-ion batteries can be improved through partial substitution with cobalt. First-principles calculations were performed to study the impact of 10% cobalt doping on the structural and defect properties of LiNi<InlineEquation ID="IEq8"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="43580_2024_1064_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="17" /> </InlineMediaObject> <EquationSource Format="TEX">\(_{0.9}\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mrow> <mn>0.9</mn> </mrow> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>Co<InlineEquation ID="IEq9"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="43580_2024_1064_Article_IEq2.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="17" /> </InlineMediaObject> <EquationSource Format="TEX">\(_{0.1}\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mrow> <mn>0.1</mn> </mrow> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>O<InlineEquation ID="IEq10"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="43580_2024_1064_Article_IEq3.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> (NC91). Results reveal that the Ni antisites prefer to be positioned farther away from the Co atom. This work provides fundamental insights into the structure–property relationships resulting from low levels of cobalt doping in Ni-rich cathodes.</p> Graphical abstract <p></p>

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Exploring the potential and performance constraints of Ni-rich LiNi\(_{0.9}\)Co\(_{0.1}\)O\(_2\) cathodes for lithium-ion battery application

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  • 发表日期：

    2024年12月31日

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  • Temitayo Ojuetimi Ikuerowo,
  • Omotayo Akande Salawu,
  • Olusegun Stanley Tomomewo

摘要

Abstract

The high-capacity but unstable LiNiO \(_2\) 2 (LNO) cathode material for lithium-ion batteries can be improved through partial substitution with cobalt. First-principles calculations were performed to study the impact of 10% cobalt doping on the structural and defect properties of LiNi \(_{0.9}\) 0.9 Co \(_{0.1}\) 0.1 O \(_2\) 2 (NC91). Results reveal that the Ni antisites prefer to be positioned farther away from the Co atom. This work provides fundamental insights into the structure–property relationships resulting from low levels of cobalt doping in Ni-rich cathodes.

Graphical abstract