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Interstitial versus substitutional metal insertion in V2O5 as post-lithium ion battery cathode: a comparative GGA/GGA + U study with localized bases

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Abstract

The generalized gradient approximation (GGA) often fails to correctly describe the electronic structure and thermochemistry of transition metal oxides and is commonly improved using an inexpensive correction term with a scaling parameter U. The authors tune U to reproduce experimental vanadium oxide redox energetics with a localized basis and a GGA functional. The value for U is found to be significantly lower than what is generally reported with plane-wave bases, with the uncorrected GGA results being already in reasonable agreement with experiments. This computational set-up is used to calculate interstitial and substitutional insertion energies of main group metals in vanadium pentoxide and interstitial doping is found to be thermodynamically favored.

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Acknowledgments

This work was in part supported by the Ministry of Education of Singapore (Grant No. MOE2015-T2-1-011).

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Authors and Affiliations

  1. Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore, 117576, Singapore

    Daniel Koch

  2. Centre Énergie Matériaux Télécommunications, Institut National de la Recherche Scientifique, 1650 boulevard Lionel-Boulet, Varennes, QC, J3X1S2, Canada

    Sergei Manzhos

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  1. Daniel Koch
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  2. Sergei Manzhos
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Correspondence to Daniel Koch or Sergei Manzhos.

Supplementary Material:

43579_2020_10020259_MOESM1_ESM.pdf

Interstitial vs. substitutional metal insertion in V2O5 as post-lithium ion battery cathode: a comparative GGA/GGA+U study with localized bases

Supplementary material

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The supplementary material for this article can be found at {rs|https://doi.org/10.1557/mrc.2020.36|url|}.

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Koch, D., Manzhos, S. Interstitial versus substitutional metal insertion in V2O5 as post-lithium ion battery cathode: a comparative GGA/GGA + U study with localized bases. MRS Communications 10, 259–264 (2020). https://doi.org/10.1557/mrc.2020.36

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