Quantum Chemical Effects at the Iron Electrode in an Iron-Air Battery

Iron-air batteries are a promising solution for mass grid storage due to their long-term energy storage stability and ultra-low material cost. However, the hydrogen evolution reaction (HER) during the charging cycle compromises battery efficiency (by reducing round -trip efficiency) and longevity. Modifying iron electrodes with sulphur presents a cost effective strategy to reduce the HER, leveraging sulphurs potential to alter the electronic environment of iron surfaces. This study employs state-of-the-art atomistic calculation methods, specifically the Solvated Jellium Method (SJM) developed in the Peterson lab, to investigate sulphur's impact on iron electrodes. In doing this, the viability of sulphur as an 'anti-catalyst' in reducing the material's work function will reduce the parasitic HER reaction to a commercially viable degree is studied. By advancing iron-air battery performance, this research promotes the integration of renewable sources into the grid, fostering a cleaner and more resilient energy infrastructure.