Dissociative chemisorption of H2 on Pt(111): isotope effect and effects of the rotational distribution and energy dispersion

Six-dimensional quantum dynamics calculations on dissociative scattering of H2 and D2 from Pt(111) 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 wideni...

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Bibliographic Details
Published in:Surface science 2004-12, Vol.573 (3), p.433-445
Main Authors: VINCENT, J. K, OLSEN, R. A, KROES, G. J, BAERENDS, E. J
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Physics
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Summary:Six-dimensional quantum dynamics calculations on dissociative scattering of H2 and D2 from Pt(111) 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.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2004.10.010