Kinetic Monte Carlo simulations applied to Li-ion and post Li-ion batteries: a key link in the multi-scale chain

GAVILÁN-ARRIAZU, EDGARDO MAXIMILIANO; MERCER, MICHAEL; BARRACO, DANIEL E; HOSTER, HARRY; LEIVA, EZEQUIEL

Progress in Energy

IOP

Año: 2021

Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion batteries and hasdemonstrated to be a remarkable simulation tool to properly describe the physicochemicalprocesses involved, on the atomistic scale and over long time scales. With the growth of computingpower and the widespread use of lithium-based storage systems, more contributions fromtheoretical studies have been requested. This has led to a remarkable growth of theoreticalpublications on Li-ion batteries; kMC has been one of the preferred techniques to study thesesystems. Despite the advantages it presents, kMC has not yet been fully exploited in the field oflithium-ion batteries and its impact in this field is increasing exponentially. In this review, wesummarize the most important applications of kMC to the study of lithium-ion batteries and thencomment on the state-of-the-art and prospects for the future of this technique, in the context ofmulti-scale modeling. We also briefly discuss the prospects for applying kMC to post lithium-ionchemistries such as lithium-sulfur and lithium-air.