Direct hot-carrier transfer in plasmonic catalysis
Journal article, 2019

Plasmonic metal nanoparticles can concentrate optical energy and enhance chemical reactions on their surfaces. Plasmons can interact with adsorbate orbitals and decay by directly exciting a carrier from the metal to the adsorbate in a process termed the direct-transfer process. Although this process could be useful for enhancing the efficiency of a chemical reaction, it remains poorly understood. Here, we report a preliminary investigation employing time-dependent density-functional theory (TDDFT) calculations to capture this process at a model metal-adsorbate interface formed by a silver nanoparticle (Ag147) and a carbon monoxide molecule (CO). Direct hot-electron transfer is observed to occur from the occupied states of Ag to the unoccupied molecular orbitals of CO. We determine the probability of this process and show that it depends on the adsorption site of CO. Our results are expected to aid the design of more efficient metal-molecule interfaces for plasmonic catalysis.


Priyank V. Kumar

Swiss Federal Institute of Technology in Zürich (ETH)

Tuomas Rossi

Chalmers, Physics, Materials and Surface Theory

Mikael Juhani Kuisma

University of Jyväskylä

Paul Erhart

Chalmers, Physics, Materials and Surface Theory

David J. Norris

Swiss Federal Institute of Technology in Zürich (ETH)

Faraday Discussions

1359-6640 (ISSN) 1364-5498 (eISSN)

Vol. 214 189-197

Subject Categories

Atom and Molecular Physics and Optics

Theoretical Chemistry

Condensed Matter Physics



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