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Title: Dynamics of H{sub 2} Eley-Rideal abstraction from W(110): Sensitivity to the representation of the molecule-surface potential

Dynamics of the Eley-Rideal (ER) abstraction of H{sub 2} from W(110) is analyzed by means of quasi-classical trajectory calculations. Simulations are based on two different molecule-surface potential energy surfaces (PES) constructed from Density Functional Theory results. One PES is obtained by fitting, using a Flexible Periodic London-Eyring-Polanyi-Sato (FPLEPS) functional form, and the other by interpolation through the corrugation reducing procedure (CRP). Then, the present study allows us to elucidate the ER dynamics sensitivity on the PES representation. Despite some sizable discrepancies between both H+H/W(110) PESs, the obtained projectile-energy dependence of the total ER cross sections are qualitatively very similar ensuring that the main physical ingredients are captured in both PES models. The obtained distributions of the final energy among the different molecular degrees of freedom barely depend on the PES model, being most likely determined by the reaction exothermicity. Therefore, a reasonably good agreement with the measured final vibrational state distribution is observed in spite of the pressure and material gaps between theoretical and experimental conditions.
Authors:
; ;  [1] ;  [2] ; ;  [3]
  1. Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex (France)
  2. (France)
  3. Instituto de Física Rosario (IFIR) CONICET-UNR. Ocampo y Esmeralda (2000) Rosario (Argentina)
Publication Date:
OSTI Identifier:
22308780
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CROSS SECTIONS; DEGREES OF FREEDOM; DENSITY FUNCTIONAL METHOD; ENERGY DEPENDENCE; HYDROGEN; INTERPOLATION; MOLECULES; SENSITIVITY; SIMULATION; SURFACE POTENTIAL; VIBRATIONAL STATES