Atomistic modeling of Li- and post-Li ion batteries

TL;DR

This review discusses the theoretical foundations and computational methods used for atomistic modeling of Li- and post-Li-ion batteries, highlighting their role in understanding complex processes and discovering new materials.

Contribution

It provides a comprehensive overview of the theoretical concepts and computational techniques applied to atomistic modeling in lithium-ion battery research.

Findings

Highlights the importance of computational approaches in battery research

Summarizes key atomistic modeling methods and their applications

Emphasizes the role of simulations in material discovery

Abstract

Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and their components, the use of computational approaches on all length and time scales has been largely evolving within recent years. Gaining insight in complex processes or predicting new materials for specific applications are two of the main perspectives computational studies can offer, making them a indispensable tool of modern material science and hence battery research. After a short introduction to battery technology, this review will first focus on the theoretical concepts that underlie the functioning of Li- and post-Li-ion batteries. This will be followed by a discussion of the most prominent computational methods and their applications, currently available for the investigation of battery materials on an atomistic scale.