Combining NMR and molecular dynamics simulations for revealing the alkali-ion transport in solid-state battery materials

Abstract

Understanding the microscopic transport of alkali-ion in rechargeable battery materials is vital. Although nuclear magnetic resonance (NMR) is a powerful and versatile technique for probing ion transport, it alone can hardly obtain the explicit atomic picture. Provided that a proper theoretical method has been applied, molecular dynamic (MD) simulations could be used to explicitly predict atomic motions, and thus become a complementary tool to NMR. However, the combination of NMR and MD for studying the dynamic processes of battery materials are not widely used because of the mismatch of the spatial and time scales of dynamic process accessible by them. This article presents a brief conjunct view of them on alkali-ion transport in the bulk of solid-state battery materials. Moreover, we outlook the challenges of studying alkali-ion transport on battery interfaces with NMR and MD simulations.