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Safe and effective storage of hydrogen fuel is a step toward a hydrogen economy. As a model storage media, magnesium hydride (MgH 2 ) experiences sluggish dehydrogenation dynamics, although its storage capacity is excellent. This computational work investigated MgH 2 /graphene heterojunction, focusing on the effect of graphene dopants on hydrogen release from MgH 2 . It is demonstrated that dopants in graphene can improve MgH 2 dehydrogenation, reducing both reaction barrier and reaction energy. It is further predicted that excellent dehydrogenation thermodynamics and kinetics can be obtained with the use of B/P codoped graphene (BP@graphene). Given that graphene codoping has been experimentally studied for years, the proposed MgH 2 /BP@graphene heterojunction is approachable and recommended for experimental validation.
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Li et al. (2021) studied this question.
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