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Light-driven plasmonic enhancement of chemical reactions on metal catalystsis a promising strategy to achieve highly selective and efficient chemicaltransformations. The study of plasmonic catalyst materials has traditionallyfocused on late transition metals such as Au, Ag, and Cu. In recent years,there has been increasing interest in the plasmonic properties of a set ofearth-abundant elements such as Mg, which exhibit interesting hydrogenationchemistry with potential applications in hydrogen storage. This work exploresthe optical, electronic, and catalytic properties of a set of metallic Mgnanoclusters with up to 2057 atoms using time-dependent density functionaltight-binding and density functional theory calculations. Our results show thatMg nanoclusters are able to produce highly energetic hot electrons withenergies of up to 4 eV. By electronic structure analysis, we find that thesehot electrons energetically align with electronic states of physisorbedmolecular hydrogen, occupation of which by hot electrons can promote thehydrogen dissociation reaction. We also find that the reverse reaction,hydrogen evolution on metallic Mg, can potentially be promoted by hotelectrons, but following a different mechanism. Thus, from a theoreticalperspective, Mg nanoclusters display very promising behaviour for their use inlight promoted storage and release of hydrogen.

Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters