Atomistic modeling of Li- and post-Li-ion batteries

Abstract

Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage. The inherent complexity of batteries and their components make computational approaches on different length and time scales indispensable for gaining atomistic insights as well as for predicting new materials with improved properties. In this comprehensive review, the theoretical concepts that underlie the functioning of Li- and post-Li-ion batteries are presented, followed by a discussion of the most prominent computational methods and their applications, currently available for the investigation of battery materials on the atomistic scale.