dorsal/arxiv
View SchemaQuantum and classical dynamics of methane scattering
| Authors | Robin Milot |
|---|---|
| Categories | |
| ArXiv ID | physics/0106018 |
| URL | https://arxiv.org/abs/physics/0106018 |
Abstract
The dissociation of methane on transition metals is an important reaction in catalysis. It is the rate limiting step in steam reforming to produce syngas. Molecular beam experiments have shown that the energy in the internal vibrations are about as effective as the translational energy in inducing dissociation. The published wave packet simulations on the methane dissociation reaction on transition metals have treated the methane molecule always as a diatomic up to now. Besides the C-H bond and molecule surface distance, a combination of other coordinates were included, like (multiple) rotations and some lattice motion. None of them have looked at the role of the internal vibrations. We were not able yet to simulate the dissociation including all internal vibrations. Instead we simulated the scattering of methane in fixed orientations, for which all internal vibrations can be included, and used the results to deduce consequences for the dissociation. Furthermore we studied the isotope effect, and the role of vibrational excitations. We ended with classical trajectory calculations of the rotational vibrational scattering of a non-rigid methane molecule from a Ni(111) surface. Energy dissipation and scattering angles have been studied as a function of the translational kinetic energy, the incident angle, the (rotational) nozzle temperature, and the surface temperature.
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"abstract": "The dissociation of methane on transition metals is an important reaction in\ncatalysis. It is the rate limiting step in steam reforming to produce syngas.\nMolecular beam experiments have shown that the energy in the internal\nvibrations are about as effective as the translational energy in inducing\ndissociation.\n The published wave packet simulations on the methane dissociation reaction on\ntransition metals have treated the methane molecule always as a diatomic up to\nnow. Besides the C-H bond and molecule surface distance, a combination of other\ncoordinates were included, like (multiple) rotations and some lattice motion.\nNone of them have looked at the role of the internal vibrations. We were not\nable yet to simulate the dissociation including all internal vibrations.\nInstead we simulated the scattering of methane in fixed orientations, for which\nall internal vibrations can be included, and used the results to deduce\nconsequences for the dissociation. Furthermore we studied the isotope effect,\nand the role of vibrational excitations.\n We ended with classical trajectory calculations of the rotational vibrational\nscattering of a non-rigid methane molecule from a Ni(111) surface. Energy\ndissipation and scattering angles have been studied as a function of the\ntranslational kinetic energy, the incident angle, the (rotational) nozzle\ntemperature, and the surface temperature.",
"arxiv_id": "physics/0106018",
"authors": [
"Robin Milot"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"title": "Quantum and classical dynamics of methane scattering",
"url": "https://arxiv.org/abs/physics/0106018"
},
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