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• W3106413352 abstract "We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most favorable when incorporated into Li$_2$MnO$_3$ at the Mn site, whereas Mg is most favorable when doped at the Li sites. Ni, on the other hand, can be incorporated at the Li site and/or the Mn site, and the distribution of Ni over the lattice sites can be tuned by tuning the materials preparation conditions. There is a strong interplay between the lattice site preference and charge and spin states of the dopant, the electronic structure of the doped material, and the delithiation mechanism. The calculated electronic structure and voltage profile indicate that, in Ni-, Mo-, or Ru-doped Li$_2$MnO$_3$, oxidation occurs on the electrochemically active transition-metal ion(s) before it does on oxygen during the delithiation process. The role of the dopants is to provide charge-compensation and bulk electronic conduction mechanisms in the initial stages of delithiation, hence enabling the oxidation of the lattice oxygen in the later stages. This work thus illustrates how the oxygen-oxidation mechanism can be used in combination with the conventional mechanism involving transition-metal cations in design of high-capacity battery cathode materials." @default.
• W3106413352 created "2020-11-23" @default.
• W3106413352 creator A5000100841 @default.
• W3106413352 date "2017-12-06" @default.
• W3106413352 modified "2023-10-16" @default.
• W3106413352 title "Doping Li-rich cathode material <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>MnO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> : Interplay between lattice site preference, electronic structure, and delithiation mechanism" @default.
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• W3106413352 doi "https://doi.org/10.1103/physrevmaterials.1.075404" @default.
• W3106413352 hasPublicationYear "2017" @default.
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