First-principles evaluation of multi-valent cation insertion into orthorhombic V[subscript 2]O[subscript 5]
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Ceder_First-principles.pdf
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Author(s)
Canepa, Pieremanuele
Malik, Rahul
Liu, Miao
Persson, Kristin
Ceder, Gerbrand
Gopalakrishnan, Sai Gautam
Date Issued
July 2015
Journal
Chem. Commun.
Publisher
Royal Society of Chemistry
Citation
Gautam, Gopalakrishnan Sai, Pieremanuele Canepa, Rahul Malik, Miao Liu, Kristin Persson, and Gerbrand Ceder. “ First-Principles Evaluation of Multi-Valent Cation Insertion into Orthorhombic V[subscript 2]O[subscript 5].” Chem. Commun. 51, no. 71 (2015): 13619–13622. © 2015 Royal Society of Chemistry
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Final published version
Abstract
A systematic first-principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V[subscript 2]O[subscript 5] is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li[superscript +], Mg[superscript 2+], Zn[superscript 2+], Ca[superscript 2+], and Al[superscript 3+] intercalation in the α and δ polymorphs.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1039/c5cc04947d
