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- W3146108447 abstract "Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused 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 of earth-abundant elements such as Mg, which exhibit interesting hydrogenation chemistry with potential applications in hydrogen storage. This work explores the optical, electronic, and catalytic properties of a set of metallic Mg nanoclusters with up to 2057 atoms using time-dependent density functional tight-binding and density functional theory calculations. Our results show that Mg nanoclusters are able to produce highly energetic hot electrons with energies of up to 4 eV. By electronic structure analysis, we find that these hot electrons energetically align with electronic states of physisorbed molecular hydrogen, occupation of which by hot electrons can promote the hydrogen dissociation reaction. We also find that the reverse reaction, hydrogen evolution on metallic Mg, can potentially be promoted by hot electrons, but following a different mechanism. Thus, from a theoretical perspective, Mg nanoclusters display very promising behaviour for their use in light promoted storage and release of hydrogen." @default.
- W3146108447 created "2021-04-13" @default.
- W3146108447 creator A5009175211 @default.
- W3146108447 creator A5016855366 @default.
- W3146108447 creator A5058619797 @default.
- W3146108447 date "2021-01-01" @default.
- W3146108447 modified "2023-10-13" @default.
- W3146108447 title "Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters" @default.
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- W3146108447 doi "https://doi.org/10.1039/d1nr02033a" @default.
- W3146108447 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34152348" @default.
- W3146108447 hasPublicationYear "2021" @default.
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