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.
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Ding et al. (2020) studied this question.
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