%0 Journal Article %A Xiang Chen %A Tingzheng Hou %A Kristin A Persson %A Qiang Zhang %B Materials Today %D 2018 %G eng %P 142 - 158 %R 10.1016/j.mattod.2018.04.007 %T Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives %V 22 %8 06/2018 %! Materials Today %X

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 spectra, X-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.