Dissociative chemisorption of H2 on Pt(1 1 1): isotope effect and effects of the rotational distribution and energy dispersion |
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| Authors: | J.K. Vincent R.A. Olsen E.J. Baerends |
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| Affiliation: | a Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands
b Theoretical Chemistry, Free University, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands |
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| Abstract: | Six-dimensional quantum dynamics calculations on dissociative scattering of H2 and D2 from Pt(1 1 1) are performed. The six-dimensional potential energy surface used was generated using density functional theory employing the generalized gradient approximation. The isotope effect, the effect of widening the rotational distribution on the dissociation probability and the effect of the energy dispersion are investigated, as they are possible reasons for a discrepancy between previous theoretical work and molecular beam experiments. It was found that these effects cannot explain the differences between the theoretical and experimental results. |
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| Keywords: | Hydrogen molecule Platinum Chemisorption Deuterium Ab initio quantum chemical methods and calculations Density functional calculations Energy dissipation |
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