First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5

Gautam, G. S.; Canepa, P.; Malik, R.; Liu, M.; Persson, K.; Ceder, G.

doi:10.1039/C5CC04947D

First-principles evaluation of multi-valent cation insertion into orthorhombic V₂O₅

G. S. Gautam, P. Canepa, R. Malik, M. Liu, K. Persson, and G. Ceder; Chem. Commun. 51, 13619–13622 (2015).

BibTeX

@article{Gautam2015first,
  author  = {Gautam, G. S. and Canepa, P. and Malik, R. and Liu, M. and Persson, K. and Ceder, G.},
  title   = {{First-principles evaluation of multi-valent cation insertion into orthorhombic V$_{2}$O$_{5}$}},
  journal = {Chemical Communications},
  volume  = {51},
  pages   = {13619--13622},
  year    = {2015},
  doi     = {10.1039/C5CC04947D}
}

Abstract

A systematic first-principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V₂O₅ is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li⁺, Mg²⁺, Zn²⁺, Ca²⁺, and Al³⁺ intercalation in the α and δ polymorphs.