Authors

Abstract

A reliable energy storage ecosystem is imperative for a renewable energy future, and continued research is needed to develop new rechargeable battery chemistries. To this end, better theoretical and experimental understanding of electrochemical mechanisms and structure-property relationships will allow us to accelerate the development of safer batteries with higher energy densities and longer lifetimes. This Review discusses the interplay between theory and experiment in battery materials research, not only enabling us to uncover hitherto unknown mechanisms, but also rationally design more promising electrode and electrolyte materials. We examine specific case studies of theory-guided experimental design in lithium-ion, lithium-metal, sodium-metal and all-solid-state batteries. We also offer insights into how this framework can be extended to multivalent batteries. To close the loop, we outline recent efforts in coupling machine learning and autonomous modeling together with high-throughput experiments and operando characterization. Finally, recommendations for effective collaboration between theorists and experimentalists are provided.