Hydrogen storage in metal hydrides is a promising solution for sustainable and clean energy carriers. Although Mg-based metal hydrides are considered as potential hydrogen storage media, severe surface passivation has limited their industrial application. In this study, a simple, cheap, and efficient method is proposed to produce highly reactive and air-stable bulk Mg-Ni-based hydrides by rapid treatment with water for 3 min. The nickel-decorated Mg(OH)2 nanosheets formed in situ during hydrolysis can provide a pathway for hydrogen desorption via vacancy-mediated hydrogen spillover, as revealed by density functional theory calculations, thereby significantly decreasing the peak dehydrogenation temperature by 108.2 °C. Moreover, water-activated hydrides can be stored under ambient conditions without surface decay and activity loss, exhibiting excellent air stability, which can be attributed to the chemical stability of the surface layer. The results provide alternative insights into the design of highly active, air-stable metal hydrides with low cost and promote the industrial application of hydrogen energy.
Keywords: density functional theory; hydrogen spillover; hydrogen storage; metal hydrides.
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