Activated Dissociation of HCl on Au(111)

Pranav R. Shirhatti, Jan Geweke, Christoph Steinsiek, Christof Bartels, Igor Rahinov, Daniel J. Auerbach, Alec M. Wodtke

Research output: Contribution to journalArticlepeer-review


We report zero-coverage reaction probabilities (S0) 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), S0 increased from 6 × 10-6 to 2 × 10-2. S0Â 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.

Original languageEnglish
Pages (from-to)1346-1350
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number7
StatePublished - 21 Apr 2016

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry


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