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  Activated dissociation of HCl on Au(111)

Shirhatti, P. R., Geweke, J., Steinsiek, C., Bartels, C., Rahinov, I., Auerbach, D. J., et al. (2016). Activated dissociation of HCl on Au(111). Journal of Physical Chemistry Letters, 7(7), 1346-1350. doi:10.1021/acs.jpclett.6b00289.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-5281-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-8119-4
Genre: Journal Article

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Shirhatti, P. R.1, Author              
Geweke, J.1, Author              
Steinsiek, C.1, Author              
Bartels, C.1, Author              
Rahinov, I., Author
Auerbach, D. J.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 zero-coverage reaction probabilities (S-0) for HCl dissociative adsorption on Au(111) obtained by the seeded molecular beam hot-nozzle method. For measurements at normal incidence with mean translational energies ranging from 0.94 to 2.56 eV (nozzle temperatures 296 to 1060 K), S-0 increased from 6 x 10(-6) to 2 x 10(-2). S-0 also increased with increasing nozzle temperature for fixed incidence energy associated with the motion normal to the surface. Accounting for the influence of the vibrational state population and translational energy distributions in the incident beam, we are able to compare the experimental results to recent theoretical predictions. These calculations, performed employing 6-D quantum dynamics on an electronically adiabatic potential energy surface obtained using density functional theory at the level of the generalized gradient approximation and the static surface approximation, severely overestimate the reaction probabilities when compared with our experimental results. We discuss some possible reasons for this large disagreement.

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Language(s): eng - English
 Dates: 2016-03-18
 Publication Status: Published online
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.6b00289
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Title: Journal of Physical Chemistry Letters
Source Genre: Journal
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Pages: - Volume / Issue: 7 (7) Sequence Number: - Start / End Page: 1346 - 1350 Identifier: -