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  Associative desorption of hydrogen isotopologues from copper surfaces: Characterization of two reaction mechanisms.

Kaufmann, S., Shuai, Q., Auerbach, D. J., Schwarzer, D., & Wodtke, A. M. (2018). Associative desorption of hydrogen isotopologues from copper surfaces: Characterization of two reaction mechanisms. Journal of Chemical Physics, 148(19): 194703. doi:10.1063/1.5025666.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-935F-F Version Permalink: http://hdl.handle.net/21.11116/0000-0003-74AE-7
Genre: Journal Article

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Kaufmann, S.1, Author              
Shuai, Q.1, Author              
Auerbach, D. J.1, Author              
Schwarzer, D.1, Author              
Wodtke, A. M.1, Author              
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1Department of Dynamics at Surfaces, MPI for Biophysical Chemistry, Max Planck Society, ou_578600              

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 Abstract: We report quantum-state resolved measurements of angular and velocity distributions of the associative desorption of H-2, HD, and D-2 from Cu(111) and Cu(211) surfaces. The desorbing molecules have bimodal velocity distributions comprising a "fast" channel and a "slow" channel on both facets. The "fast channel" is promoted by both hydrogen incidence translational and vibrational energy, while the "slow channel" is promoted by vibrational energy but inhibited by translational energy. Using detailed balance, we determine state-specific reaction probabilities for dissociative adsorption and compare these to theoretical calculations. The results for the activation barrier for the " fast channel" on Cu(111) are in agreement with theory within "chemical accuracy" (1 kcal/mole). Results on the Cu(211) facet provide direct information on the effect of increasing step density, which is commonly believed to increase reactivity. Differences in reactivity on the (111) and (211) facets are subtle-quantum state specific reactivity on the (211) surface is characterized by a broader distribution of barrier heights whose average values are higher than for reaction on (111). We fully characterize the "slow channel," which has not been found in theoretical calculations although it makes up a large fraction of the reactivity in these experiments.

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Language(s): eng - English
 Dates: 2018-05-172018-05-21
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.5025666
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Title: Journal of Chemical Physics
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Pages: 11 Volume / Issue: 148 (19) Sequence Number: 194703 Start / End Page: - Identifier: -