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Dynamics of H2 Eley-Rideal abstraction from W(110): Sensitivity to the representation of the molecule-surface potential

By R. Petuya, P. Larregaray, C. Crespos, Heriberto Fabio Busnengo and Alejandra Elisa Martinez

Abstract

Dynamics of the Eley-Rideal (ER) abstraction of H2 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.Fil: Petuya, R.. Universite de Bordeaux; Francia. Centre National de la Recherche Scientifique. Institut des Sciences Moléculaires; FranciaFil: Larregaray, P.. Universite de Bordeaux; Francia. Centre National de la Recherche Scientifique. Institut des Sciences Moléculaires; FranciaFil: Crespos, C.. Universite de Bordeaux; Francia. Centre National de la Recherche Scientifique. Institut des Sciences Moléculaires; FranciaFil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Martinez, Alejandra Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentin

Topics: Eley-Rideal, Hydrogen, Tungsten, Molecular Dynamics, Física Atómica, Molecular y Química, Ciencias Físicas, CIENCIAS NATURALES Y EXACTAS
Publisher: American Institute of Physics
Year: 2016
DOI identifier: 10.1063/1.4885139
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