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

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.

Automated summary

Ammonium-ion batteries (AIBs) have gained significant attention as potential energy storage systems due to their lightweight, safety, affordability, and wide availability. Finding a fast ammonium ion conductor for AIB electrodes, which directly impacts the battery's electrochemical performance, is of great importance. Using high-throughput bond-valence calculation, we screened more than 8000 compounds in the ICSD database and identified 27 candidate electrode materials with low diffusion barriers for AIBs. These materials were further analyzed for their electrochemical properties. Our findings, which establish the relationship between structure and electrochemical properties of important electrode materials for AIBs development, could pave the way for next-generation energy storage systems.