Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 61: Plasmonics and Nanooptics 2

O 61.8: Vortrag

Donnerstag, 8. September 2022, 12:30–12:45, H2

First principles investigation of plasmonic hydrogen catalysis on metallic magnesium nanoparticles — •Oscar A. Douglas-Gallardo, Connor L. Box, and Reinhard J. Maurer — University of Warwick, Coventry, United Kingdom

Plasmon-induced hot-carrier photochemistry is currently a promising avenue to achieve highly selective and efficient chemical transformation on plasmonic metal surfaces. A new class of materials made up of Earth-abundant-elements has gained increasing interest in the plasmonic area, as an alternative to the oft studied late transition metals (Au, Ag and Cu).

Here, we will present our results on the optical and electronic properties of metallic magnesium nanoparticles and their potential use as plasmonic hydrogen catalysts. We explore the optical and electronic properties with time-dependent density functional tight-binding (TD-DFTB) and molecular dynamics with electronic friction (MDEF) simulations. Our results show that Mg nanoclusters can produce highly energetic hot-electrons and they energetically align with electronic states of physisorbed molecular hydrogen, the occupation of which by these hot electrons can promote hydrogen dissociation. The reverse reaction, hydrogen evolution on metallic Mg, may also be promoted by hot electrons, but following a different mechanism.