First-principles evaluation of Multi-valent cation insertion into Orthorhombic V$_2$O$_5$

Gopalakrishnan Sai Gautam; Pieremanuele Canepa; Rahul Malik; Miao Liu; Kristin Persson; Gerbrand Ceder

doi:10.1039/C5CC04947D

First-principles evaluation of Multi-valent cation insertion into Orthorhombic V$_2$O$_5$

Materials Science 2016-03-18 v1

Authors: Gopalakrishnan Sai Gautam , Pieremanuele Canepa , Rahul Malik , Miao Liu , Kristin Persson , Gerbrand Ceder

View on arXiv ↗ PDF ↗ DOI ↗

Abstract

A systematic first principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V $_2$ O $_5$ is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li $^+$ , Mg $^{2+}$ , Zn $^{2+}$ , Ca $^{2+}$ , and Al $^{3+}$ intercalation in the $\alpha$ and $\delta$ polymorphs.

Keywords

first-principles evaluation multivalent cation insertion orthorhombic V2O5 intercalation phase stability ion mobility electrode materials

Cite

@article{arxiv.1507.06253,
  title  = {First-principles evaluation of Multi-valent cation insertion into Orthorhombic V$_2$O$_5$},
  author = {Gopalakrishnan Sai Gautam and Pieremanuele Canepa and Rahul Malik and Miao Liu and Kristin Persson and Gerbrand Ceder},
  journal= {arXiv preprint arXiv:1507.06253},
  year   = {2016}
}

Related papers

View all related →