Jump to main content
Jump to site search

Issue 10, 2016
Previous Article Next Article

Evaluation of sulfur spinel compounds for multivalent battery cathode applications

Author affiliations

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.

Graphical abstract: Evaluation of sulfur spinel compounds for multivalent battery cathode applications

Back to tab navigation

Publication details

The article was received on 16 Jun 2016, accepted on 17 Aug 2016 and first published on 17 Aug 2016


Article type: Paper
DOI: 10.1039/C6EE01731B
Author version
available:
Download author version (PDF)
Energy Environ. Sci., 2016,9, 3201-3209

  •   Request permissions

    Evaluation of sulfur spinel compounds for multivalent battery cathode applications

    M. Liu, A. Jain, Z. Rong, X. Qu, P. Canepa, R. Malik, G. Ceder and K. A. Persson, Energy Environ. Sci., 2016, 9, 3201
    DOI: 10.1039/C6EE01731B

Search articles by author

Spotlight

Advertisements