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Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001)
Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University.
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2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 4, 44701- p.Article in journal (Refereed) Published
Abstract [en]

Six-dimensional quantum dynamics calculations on dissociative chemisorption of H(2) on Ru(0001) are performed. The six-dimensional potential energy surface is generated using density functional theory. Two different generalized gradient approximations are used, i.e., RPBE and PW91, to allow the results to be compared. The dissociation probability for normally incident H(2) on a clean Ru(0001) surface is calculated. Large differences between the reaction probabilities calculated using the RPBE and PW91 are seen, with the PW91 results showing a much narrower reaction probability curve and a much higher reactivity. Using the reaction probabilities and assuming normal energy scaling reaction rates are generated for temperatures between 300 and 800 K. The rate generated using the PW91 results is higher by about a factor 5 than the rate based on the RPBE results in the range of temperatures relevant to ammonia production.

Place, publisher, year, edition, pages
2005. Vol. 122, no 4, 44701- p.
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Computer and Information Science
URN: urn:nbn:se:kth:diva-75403DOI: 10.1063/1.1834914ISI: 000226807000052OAI: diva2:490474
QC 20120301Available from: 2012-02-05 Created: 2012-02-05 Last updated: 2012-03-01Bibliographically approved

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Vincent, Jonathan
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