Bond breaking in vibrationally excited methane on transition metal catalysts

Details Bond breaking in vibrationally excited methane on transition metal catalysts Bond breaking in vibrationally excited methane on transition metal catalysts

2000-03-15

arxiv.org/abs/physics/0003033v1

Phys. Rev. B 61, 15657-60 (2000)

Physics

Chemical Physics

4 pages REVTeX, 2 figures (eps), to be published in Phys. Rev. B. (See also arXiv:physics.chem-ph/0003031). Journal version at

Scientific paper

10.1103/PhysRevB.61.15657

The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational energy range from 32 up to 128 kJ/mol we find that initial vibrational excitations enhance the transfer of translational energy towards vibrational energy and increase the accessibility of the entrance channel for dissociation. Our simulations predict that initial vibrational excitations of the asymmetrical stretch (nu_3) and especially the symmetrical stretch (nu_1) modes will give the highest enhancement of the dissociation probability of methane.

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