A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru

Q. Ge; M. Neurock; H. A. Wright; N. Srinivasan

doi:10.1021/jp013231g

A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru

Q. Ge, M. Neurock, H. A. Wright, N. Srinivasan

Chemical Engineering and Materials Science

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Abstract

The coupling of CH (methylidyne) and CH₂ (methylene), to form CHCH₂ (vinyl), over Co and Ru surfaces has been studied with the nonlocal gradient-corrected density functional theory slab calculations. The results show that this reaction is slightly exothermic on Co while endothermic on Ru within a (2 × 2) surface unit cell. Transition states were isolated on both surfaces, and the reaction barriers were found to be 55.9 and 116.5 kJ/mol on Co and Ru, respectively. The structures of the transition state on the two metal surfaces are similar; both involve the formation of a multicentered bond.

Original language	English (US)
Pages (from-to)	2826-2829
Number of pages	4
Journal	Journal of Physical Chemistry B
Volume	106
Issue number	11
DOIs	https://doi.org/10.1021/jp013231g
State	Published - Mar 21 2002

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title = "A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru",

abstract = "The coupling of CH (methylidyne) and CH2 (methylene), to form CHCH2 (vinyl), over Co and Ru surfaces has been studied with the nonlocal gradient-corrected density functional theory slab calculations. The results show that this reaction is slightly exothermic on Co while endothermic on Ru within a (2 × 2) surface unit cell. Transition states were isolated on both surfaces, and the reaction barriers were found to be 55.9 and 116.5 kJ/mol on Co and Ru, respectively. The structures of the transition state on the two metal surfaces are similar; both involve the formation of a multicentered bond.",

author = "Q. Ge and M. Neurock and Wright, {H. A.} and N. Srinivasan",

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T1 - A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru

AU - Ge, Q.

AU - Neurock, M.

AU - Wright, H. A.

AU - Srinivasan, N.

PY - 2002/3/21

Y1 - 2002/3/21

N2 - The coupling of CH (methylidyne) and CH2 (methylene), to form CHCH2 (vinyl), over Co and Ru surfaces has been studied with the nonlocal gradient-corrected density functional theory slab calculations. The results show that this reaction is slightly exothermic on Co while endothermic on Ru within a (2 × 2) surface unit cell. Transition states were isolated on both surfaces, and the reaction barriers were found to be 55.9 and 116.5 kJ/mol on Co and Ru, respectively. The structures of the transition state on the two metal surfaces are similar; both involve the formation of a multicentered bond.

AB - The coupling of CH (methylidyne) and CH2 (methylene), to form CHCH2 (vinyl), over Co and Ru surfaces has been studied with the nonlocal gradient-corrected density functional theory slab calculations. The results show that this reaction is slightly exothermic on Co while endothermic on Ru within a (2 × 2) surface unit cell. Transition states were isolated on both surfaces, and the reaction barriers were found to be 55.9 and 116.5 kJ/mol on Co and Ru, respectively. The structures of the transition state on the two metal surfaces are similar; both involve the formation of a multicentered bond.

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DO - 10.1021/jp013231g

M3 - Article

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 11

ER -

A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru

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