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Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters
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Douglas Gallardo, Oscar A., Box, Connor L. and Maurer, Reinhard J. (2021) Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters. Nanoscale, 13 (25). pp. 11058-11068. doi:10.1039/D1NR02033A
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Official URL: http://dx.doi.org/10.1039/D1NR02033A
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.
| Item Type: | Journal Article | |||||||||||||||
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| Subjects: | Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) T Technology > TK Electrical engineering. Electronics Nuclear engineering T Technology > TN Mining engineering. Metallurgy |
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| Divisions: | Faculty of Science > Chemistry | |||||||||||||||
| Library of Congress Subject Headings (LCSH): | Nanostructured materials, Nanostructured materials -- Magnetic properties, Plasmonics , Metal catalysts , Hydrogenation, Magnesium -- Metallurgy | |||||||||||||||
| Journal or Publication Title: | Nanoscale | |||||||||||||||
| Publisher: | Royal Society of Chemistry | |||||||||||||||
| ISSN: | 2040-3364 | |||||||||||||||
| Official Date: | 7 July 2021 | |||||||||||||||
| Dates: |
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| Volume: | 13 | |||||||||||||||
| Number: | 25 | |||||||||||||||
| Page Range: | pp. 11058-11068 | |||||||||||||||
| DOI: | 10.1039/D1NR02033A | |||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||
| Publication Status: | Published | |||||||||||||||
| Access rights to Published version: | Open Access | |||||||||||||||
| RIOXX Funder/Project Grant: |
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