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Hot-electron effects during reactive scattering of H2 from Ag(111) : assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature
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Maurer, Reinhard J., Zhang, Yaolong, Guo, Hua and Jiang, Bin (2019) Hot-electron effects during reactive scattering of H2 from Ag(111) : assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature. Faraday Discussions, 214 . pp. 105-121. doi:10.1039/C8FD00140E ISSN 0301-7249.
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WRAP-hot-electron-effects-scattering-assessing-initial-magnitude-Maurer-2018.pdf - Accepted Version - Requires a PDF viewer. Download (2547Kb) | Preview |
Official URL: https://doi.org/10.1039/C8FD00140E
Abstract
Low-lying electronic excitations in metals, so-called hot electrons, efficiently mediate molecule-metal energy transfer and contribute to energy loss during molecular reactions at surfaces. They furthermore play an important role in plasmon-driven chemistry. Electronic friction represents a simple and effective concept to model hot electron-induced energy loss under ambient conditions. Different methods exist that vary in their description of magnitude, coordinate and directional dependence of friction during reactive molecular scattering at metal surfaces. Using molecular dynamics simulations with electronic friction, we systematically study the effect of hot electrons on measurable state-to-state scattering probabilities of molecular hydrogen from a (111) surface of silver. We assess the ability of ab initio electronic friction methods to accurately describe hot-electron-mediated energy loss as a function of initial reaction conditions and electronic temperature. We furthermore find that dynamic scattering results and the ensuing energy loss are highly sensitive to the magnitude of electronic friction. Therefore, existing approximate models of electronic friction, which exhibit inherent uncertainties with respect to the magnitude of electronic friction may not be applicable for a quantitative prediction of plasmon driven hot-electron effects in their current state. We outline a development direction to potentially overcome these limitations.
Item Type: | Journal Article | ||||||||||||||||||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Metals -- Surfaces, Hot carriers, Molecular dynamics, Silver | ||||||||||||||||||||||||||||||
Journal or Publication Title: | Faraday Discussions | ||||||||||||||||||||||||||||||
Publisher: | Royal Society of Chemistry | ||||||||||||||||||||||||||||||
ISSN: | 0301-7249 | ||||||||||||||||||||||||||||||
Official Date: | 1 May 2019 | ||||||||||||||||||||||||||||||
Dates: |
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Volume: | 214 | ||||||||||||||||||||||||||||||
Page Range: | pp. 105-121 | ||||||||||||||||||||||||||||||
DOI: | 10.1039/C8FD00140E | ||||||||||||||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||||||||||||||
Date of first compliant deposit: | 2 November 2018 | ||||||||||||||||||||||||||||||
Date of first compliant Open Access: | 10 December 2019 | ||||||||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
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