Screening of electrode materials for ammonium ion batteries by high throughput calculation

Abstract

Ammonium-ion batteries (AIBs) have attracted intense interest lately as promising energy storage systems due to their light weight, safe, inexpensive, and widely available advantages. It is of great significance to find a fast ammonium ion conductor for the electrode of AIBs that directly affects the electrochemical performance of the battery. Using high-throughput bond-valence calculation, we screened the electrode materials of AIBs with a low diffusion barrier from more than 8000 compounds in the ICSD database. Twenty-seven candidate materials were finally identified by the bond-valence sum method and density functional theory. Their electrochemical properties were further analyzed. Our results, which give the relationship between the structure and electrochemical properties of various important electrode materials which are suitable for AIBs development, may pave the way for next-generation energy storage systems.