Evaluation of sulfur spinel compounds for multivalent battery cathode applications

Evaluation of sulfur spinel compounds for multivalent battery cathode applications

TitleEvaluation of sulfur spinel compounds for multivalent battery cathode applications
Publication TypeJournal Article
Year of Publication2016
AuthorsMiao Liu, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, Kristin A Persson
JournalEnergy & Environmental Science
Volume9
Issue10
Pagination3201 - 3209
Date Published10/2016
ISSN1754-5692
Abstract

The rapid growth of portable consumer electronics and electric vehicles demands new battery technologies with greater energy stored at a reduced cost. Energy storage solutions based on multivalent metals, such as Mg, could significantly increase the energy density as compared to lithium-ion based technology. In this paper, we employ density functional theory calculations to systematically evaluate the performance, such as thermodynamic stability, ion diffusivity and voltage, of a group of 3d transition-metal sulfur-spinel compounds (21 in total) for multivalent cathode applications. Based on our calculations, Cr2S4, Ti2S4 and Mn2S4 spinel compounds exhibit improved Mg2+ mobility (diffusion activation energy <650 meV) relative to their oxide counterparts, however the improved mobility comes at the expense of lower voltage and thereby lower theoretical specific energy. Ca2+ intercalating into Cr2S4 spinel exhibits a low diffusion activation barrier of 500 meV and a voltage of ∼2 V, revealing a potential cathode for use in Ca rechargeable batteries.

DOI10.1039/C6EE01731B
Short TitleEnergy Environ. Sci.
Refereed DesignationRefereed