Bond breaking in vibrationally excited methane on transition-metal catalysts

R. Milot, A.P.J. Jansen

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Abstract

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 (¿3) and especially the symmetrical stretch (¿1) modes will give the highest enhancement of the dissociation probability of methane.
Original languageEnglish
Pages (from-to)15657-15660
Number of pages4
JournalPhysical Review B
Volume61
Issue number23
DOIs
Publication statusPublished - 2000

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Methane
Transition metals
methane
transition metals
catalysts
Wave packets
CD4 Antigens
Catalysts
dissociation
excitation
Scattering
entrances
wave packets
Molecules
energy
flat surfaces
simulation
vibration
augmentation
scattering

Cite this

Milot, R. ; Jansen, A.P.J. / Bond breaking in vibrationally excited methane on transition-metal catalysts. In: Physical Review B. 2000 ; Vol. 61, No. 23. pp. 15657-15660.
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Bond breaking in vibrationally excited methane on transition-metal catalysts. / Milot, R.; Jansen, A.P.J.

In: Physical Review B, Vol. 61, No. 23, 2000, p. 15657-15660.

Research output: Contribution to journalArticleAcademicpeer-review

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AB - 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 (¿3) and especially the symmetrical stretch (¿1) modes will give the highest enhancement of the dissociation probability of methane.

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