Multidimensional effects  on dissociation of N-2 on Ru(0001)

C. Diaz; J.K. Vincent; G.P. Krishnamohan; R.A. Olsen; G.J. Kroes; Johanna Karoliina Honkala; Jens Kehlet Nørskov

doi:10.1103/PhysRevLett.96.096102

Multidimensional effects on dissociation of N-2 on Ru(0001)

C. Diaz, J.K. Vincent, G.P. Krishnamohan, R.A. Olsen, G.J. Kroes, Johanna Karoliina Honkala, Jens Kehlet Nørskov

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Abstract

The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N-2 on Ru(0001), using a potential energy surface based on density functional theory. The computed reaction probabilities are in good agreement with molecular beam experiments. Comparison to previous calculations shows that the rotation of N-2 and its motion along the surface affect the reactivity of N-2 much more than nonadiabatic effects.

Original language	English
Journal	Physical Review Letters
Volume	96
Issue number	9
Pages (from-to)	096102
ISSN	0031-9007
DOIs	https://doi.org/10.1103/PhysRevLett.96.096102
Publication status	Published - 2006

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abstract = "The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N-2 on Ru(0001), using a potential energy surface based on density functional theory. The computed reaction probabilities are in good agreement with molecular beam experiments. Comparison to previous calculations shows that the rotation of N-2 and its motion along the surface affect the reactivity of N-2 much more than nonadiabatic effects.",

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AU - Diaz, C.

AU - Vincent, J.K.

AU - Krishnamohan, G.P.

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AU - Kroes, G.J.

AU - Honkala, Johanna Karoliina

AU - Nørskov, Jens Kehlet

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N2 - The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N-2 on Ru(0001), using a potential energy surface based on density functional theory. The computed reaction probabilities are in good agreement with molecular beam experiments. Comparison to previous calculations shows that the rotation of N-2 and its motion along the surface affect the reactivity of N-2 much more than nonadiabatic effects.

AB - The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N-2 on Ru(0001), using a potential energy surface based on density functional theory. The computed reaction probabilities are in good agreement with molecular beam experiments. Comparison to previous calculations shows that the rotation of N-2 and its motion along the surface affect the reactivity of N-2 much more than nonadiabatic effects.

U2 - 10.1103/PhysRevLett.96.096102

DO - 10.1103/PhysRevLett.96.096102

M3 - Journal article

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