Mechanism of hydrogen storage on Fe3B

Abstract

Recent experimental finding has indicated that Fe₃B has the capacity to uptake and release hydrogen. However, the mechanism has not been clarified. Here, for the first time, the characteristics were investigated through the electronic structures and energies of H₂ molecules adsorbed on Fe₃B using density functional theory calculations. Most importantly, this work provides a guideline for experimental investigation of wide-source and low-cost Fe-based hydrogen storage materials.