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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

Published online by Cambridge University Press:  22 May 2020

Daniel Koch  and
Sergei Manzhos Open the ORCID record for Sergei Manzhos [Opens in a new window]
Daniel Koch*
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore117576, Singapore
Sergei Manzhos*
Affiliation:
Centre Énergie Matériaux Télécommunications, Institut National de la Recherche Scientifique, 1650 boulevard Lionel-Boulet, Varennes, QCJ3X1S2, Canada
*
Address all correspondence to Daniel Koch at daniel.koch@u.nus.edu and Sergei Manzhos at sergei.manzhos@emt.inrs.ca
Address all correspondence to Daniel Koch at daniel.koch@u.nus.edu and Sergei Manzhos at sergei.manzhos@emt.inrs.ca
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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.

Type
Research Letters
Information
MRS Communications , Volume 10 , Issue 2 , June 2020 , pp. 259 - 264
Copyright
Copyright © Materials Research Society, 2020

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