期刊
FARADAY DISCUSSIONS
卷 214, 期 -, 页码 189-197出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8fd00154e
关键词
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资金
- Marie Curie ETH Zurich Postdoctoral Fellowship
- Knut and Alice Wallenberg Foundation
- Swedish Foundation for Strategic Research (SSF)
- Swedish Research Council
- Academy of Finland [295602]
- Academy of Finland (AKA) [295602, 295602] Funding Source: Academy of Finland (AKA)
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 (Ag-147) 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.
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