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

Publication Type

Journal Article

Date Published

07/2015

Authors

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

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 a and d polymorphs.

Journal

Chemical Communications

Volume

Year of Publication

2015

Issue

ISSN

1359-7345

Organization

Applied Energy Materials Group, Energy Storage and Distributed Resources Division

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