Activated Dissociation of HCl on Au(111)

• DOI: 10.1021/acs.jpclett.6b00289
• Publication Date: 2016-03-19T00:19:25Z
• Authors: Pranav R. Shirhatti; Jan Geweke; Christoph Steinsiek; Christof Bartels; Igor Rahinov; Daniel J. Auerbach; Alec M. Wodtke
• Keywords: Potential energy surface; Translational energy; Molecular beam

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 1060 K), S0 increased 6 × 10(-6) 2 10(-2). also increasing nozzle temperature fixed energy associated motion surface. Accounting influence of vibrational state population and distributions in incident beam, we are able compare experimental results recent theoretical predictions. These calculations, performed employing 6-D quantum dynamics an electronically adiabatic potential surface using density functional theory level generalized gradient approximation static approximation, severely overestimate when compared our results. discuss some possible reasons this large disagreement.