@article{31721, author = {Xiang Chen and Tingzheng Hou and Kristin A Persson and Qiang Zhang}, title = {Combining theory and experiment in lithium{\textendash}sulfur batteries: Current progress and future perspectives}, abstract = {

Lithium{\textendash}sulfur (Li{\textendash}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{\textendash}S batteries remains challenging, mainly due to a lack of understanding of the complex chemical reactions and associated equilibria occurring in a working Li{\textendash}S system. In this review, the typical applications of\ computational chemistry\ in Li{\textendash}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{\textendash}S batteries and related fields.

}, year = {2018}, booktitle = {Materials Today}, journal = {Materials Today}, series = {Materials Today}, volume = {22}, pages = {142 - 158}, month = {06/2018}, issn = {13697021}, doi = {10.1016/j.mattod.2018.04.007}, language = {eng}, }