The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations

van Harrevelt, R.; Honkala, K.; Norskov, J. K.; Manthe, Uwe

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations

van Harrevelt R, Honkala K, Norskov JK, Manthe U (2005)
Journal of Chemical Physics 122(23): 234702.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.1927513

Autor*in

van Harrevelt, R.; Honkala, K.; Norskov, J. K.; Manthe, Uwe^UniBi

Einrichtung

Fakultät für Chemie > Theoretische Chemie

Abstract / Bemerkung

Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N-2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential-energy surface for the transition-state region is constructed from density-functional theory calculations using Shepard interpolation. The quantum results are in very good agreement with the results of the harmonic transition-state theory. In contrast to the findings of previous model calculations on similar systems, the tunneling effect is found to be small. (C) 2005 American Institute of Physics.

Erscheinungsjahr

2005

Zeitschriftentitel

Journal of Chemical Physics

Band

122

Ausgabe

Art.-Nr.

234702

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/1897085

Zitieren

van Harrevelt R, Honkala K, Norskov JK, Manthe U. The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics. 2005;122(23): 234702.

van Harrevelt, R., Honkala, K., Norskov, J. K., & Manthe, U. (2005). The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics, 122(23), 234702. https://doi.org/10.1063/1.1927513

van Harrevelt, R., Honkala, K., Norskov, J. K., and Manthe, Uwe. 2005. “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”. Journal of Chemical Physics 122 (23): 234702.

van Harrevelt, R., Honkala, K., Norskov, J. K., and Manthe, U. (2005). The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics 122:234702.

van Harrevelt, R., et al., 2005. The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics, 122(23): 234702.

R. van Harrevelt, et al., “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”, Journal of Chemical Physics, vol. 122, 2005, : 234702.

van Harrevelt, R., Honkala, K., Norskov, J.K., Manthe, U.: The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics. 122, : 234702 (2005).

van Harrevelt, R., Honkala, K., Norskov, J. K., and Manthe, Uwe. “The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations”. Journal of Chemical Physics 122.23 (2005): 234702.

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