The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N2 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.
van Harrevelt
Rob
R
Theoretische Chemie, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany. rob.v.harrevelt@ch.tum.de
Honkala
Karoliina
K
Norskov
Jens K
JK
Manthe
Uwe
U