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).

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Abstract
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.
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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).
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).
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.
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).
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.
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, (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).
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