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Electronically nonadiabatic H atom scattering from low Miller index surfaces of silver
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Hertl, Nils, Krüger, Kerstin and Bünermann, Oliver (2022) Electronically nonadiabatic H atom scattering from low Miller index surfaces of silver. Langmuir, 38 (46). pp. 14162-14171. doi:10.1021/acs.langmuir.2c02140 ISSN 0743-7463.
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WRAP-electronically-nonadiabatic-H-atom-scattering-low-Miller-index-surfaces-silver-Hertl-2022.pdf - Accepted Version - Requires a PDF viewer. Download (1192Kb) | Preview |
Official URL: http://dx.doi.org/10.1021/acs.langmuir.2c02140
Abstract
The reactivity of a surface depends strongly on the surface structure. To study the influence of surface structure on H atom adsorption, we performed inelastic scattering experiments and complementary electronically nonadiabatic molecular dynamics (MD) simulations for H atoms colliding with the three low Miller index surface facets of silver. Experiment reveals very similar energy loss distributions for all three investigated facets. However, for the (100) facet a dependence on the surface orientation is observed that is absent for the other two facets. The nonadiabatic MD simulations manage to describe the experiments well. Despite the observed insignificant influence of the surface geometry on the energy loss distributions, our simulations predict that the capability of the H atoms to penetrate the surface critically depends on the surface structure. The observed crystal orientation dependence of the energy loss distributions in the experiment for Ag(100) cannot be explained with our simulations, and we provide a discussion for a better theoretical description of this system to stimulate future computational investigations.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||
Library of Congress Subject Headings (LCSH): | Surface chemistry, Silver -- Surfaces, Molecular dynamics , Hydrogen -- Absorption and adsorption | |||||||||
Journal or Publication Title: | Langmuir | |||||||||
Publisher: | American Chemical Society | |||||||||
ISSN: | 0743-7463 | |||||||||
Official Date: | 22 November 2022 | |||||||||
Dates: |
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Volume: | 38 | |||||||||
Number: | 46 | |||||||||
Page Range: | pp. 14162-14171 | |||||||||
DOI: | 10.1021/acs.langmuir.2c02140 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Reuse Statement (publisher, data, author rights): | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Langmuir, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.langmuir.2c02140 | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Date of first compliant deposit: | 15 December 2022 | |||||||||
Date of first compliant Open Access: | 9 November 2023 | |||||||||
RIOXX Funder/Project Grant: |
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