Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives

Publication Type

Journal Article

Date Published

06/2018

Abstract

Lithium–sulfur (Li–S) batteries are considered as promising candidates for next-generation energy storage devices due to their ultrahigh theoretical gravimetric energy density, cost-effectiveness, and environmental friendliness. However, the application of Li–S batteries remains challenging, mainly due to a lack of understanding of the complex chemical reactions and associated equilibria occurring in a working Li–S system. In this review, the typical applications of computational chemistry in Li–S battery studies, correlating to characterizationtechniques, such as X-ray diffraction, infra-red & Raman spectraX-ray absorptionspectroscopy, binding energy, and nuclear magnetic resonance, are reviewed. In particular, high-accuracy calculations and large-scale models, materials genome, and machine-learning approaches are expected to further advance computational design for the development of Li–S batteries and related fields.

Journal

Materials Today

Volume

22

Year of Publication

2018

Pagination

142 - 158

ISSN

13697021

Short Title

Materials Today

Refereed Designation

Refereed