Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. The scope of this review includes the monovalent lithium- and sodium-ion chemistries that are currently of the most commercial interest. Scientists have assessed the vital contributions computational approaches have made to the study of alkali ion flow in alkali-ion batteries. Ubiquitous lithium-ion batteries are currently the dominant means of powering consumer electronic devices, while sodium-ion batteries are enjoying a resurgence. Alkali ion transport in the components (electrodes, electrolyte and their interface) of such batteries strongly affects their performance, but the factors affecting it are not well understood. Zhi Deng of the University of California and co-authors note that computational methods for analysing the flow of alkali ions in alkali-ion batteries provide valuable insights for enhancing battery performance. They review the computational methods available, outlining their advantages and limitations, and discuss how such methods have advanced the understanding and design of battery components. Finally, the researchers mention current challenges and possible future developments in this field. The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries. This review provides a comprehensive survey of the various computational approaches, such as transition state, molecular dynamics and Monte Carlo methods, to study solid-state alkali diffusion, discusses how these methods have provided useful insights into the design of crystalline materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and their interfaces, and provides our perspective on the future challenges and directions in computational alkali diffusion studies.