Energy Transfer to Molecular Adsorbates by Transient Hot Electron Spillover

dc.citation.firstpage2719en_US
dc.citation.issueNumber7en_US
dc.citation.journalTitleNano Lettersen_US
dc.citation.lastpage2725en_US
dc.citation.volumeNumber23en_US
dc.contributor.authorVanzan, Mirkoen_US
dc.contributor.authorGil, Gabrielen_US
dc.contributor.authorCastaldo, Davideen_US
dc.contributor.authorNordlander, Peteren_US
dc.contributor.authorCorni, Stefanoen_US
dc.date.accessioned2023-04-25T14:48:05Zen_US
dc.date.available2023-04-25T14:48:05Zen_US
dc.date.issued2023en_US
dc.description.abstractHot electron (HE) photocatalysis is one of the most intriguing fields of nanoscience, with a clear potential for technological impact. Despite much effort, the mechanisms of HE photocatalysis are not fully understood. Here we investigate a mechanism based on transient electron spillover on a molecule and subsequent energy release into vibrational modes. We use state-of-the-art real-time Time Dependent Density Functional Theory (rt-TDDFT), simulating the dynamics of a HE moving within linear chains of Ag or Au atoms, on which CO, N2, or H2O are adsorbed. We estimate the energy a HE can release into adsorbate vibrational modes and show that certain modes are selectively activated. The energy transfer strongly depends on the adsorbate, the metal, and the HE energy. Considering a cumulative effect from multiple HEs, we estimate this mechanism can transfer tenths of an eV to molecular vibrations and could play an important role in HE photocatalysis.en_US
dc.identifier.citationVanzan, Mirko, Gil, Gabriel, Castaldo, Davide, et al.. "Energy Transfer to Molecular Adsorbates by Transient Hot Electron Spillover." <i>Nano Letters,</i> 23, no. 7 (2023) Amerian Chemical Society: 2719-2725. https://doi.org/10.1021/acs.nanolett.3c00013.en_US
dc.identifier.digitalacs-nanolett-3c00013en_US
dc.identifier.doihttps://doi.org/10.1021/acs.nanolett.3c00013en_US
dc.identifier.urihttps://hdl.handle.net/1911/114833en_US
dc.language.isoengen_US
dc.publisherAmerian Chemical Societyen_US
dc.rightsThis is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY).en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en_US
dc.titleEnergy Transfer to Molecular Adsorbates by Transient Hot Electron Spilloveren_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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