Quantum mechanical model for the dissociative adsorption of diatomic molecules on metal surfaces

Ernst D. German; Alexander M. Kuznetsov; Moshe Sheintuch

doi:10.1021/jp044397v

Quantum mechanical model for the dissociative adsorption of diatomic molecules on metal surfaces

Ernst D. German^*, Alexander M. Kuznetsov, Moshe Sheintuch

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

A quantum mechanical nonadiabatic theory of dissociative adsorption of diatomic molecules X₂ on metal surface is presented. The following reaction coordinates are used to construct crossing diabatic potential energy surfaces (PES): the distance y between the atoms of the X₂ molecule, the distance x of the X₂ molecular axis from the surface, the set of coordinates describing possible displacements of metal atoms under adsorption. Expression for the rate constant is derived using the model potentials describing vibrations along these coordinates. The calculated dependency of the rate constant W on the reaction heat ΔE is compared with that in classical approximation. It is shown that quantum effects lead to a weaker dependence of W on ΔE as compared to that for classical one.

Original language	English
Pages (from-to)	3542-3549
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	109
Issue number	16
DOIs	https://doi.org/10.1021/jp044397v
State	Published - 28 Apr 2005
Externally published	Yes

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title = "Quantum mechanical model for the dissociative adsorption of diatomic molecules on metal surfaces",

abstract = "A quantum mechanical nonadiabatic theory of dissociative adsorption of diatomic molecules X2 on metal surface is presented. The following reaction coordinates are used to construct crossing diabatic potential energy surfaces (PES): the distance y between the atoms of the X2 molecule, the distance x of the X2 molecular axis from the surface, the set of coordinates describing possible displacements of metal atoms under adsorption. Expression for the rate constant is derived using the model potentials describing vibrations along these coordinates. The calculated dependency of the rate constant W on the reaction heat ΔE is compared with that in classical approximation. It is shown that quantum effects lead to a weaker dependence of W on ΔE as compared to that for classical one.",

author = "German, {Ernst D.} and Kuznetsov, {Alexander M.} and Moshe Sheintuch",

year = "2005",

month = apr,

day = "28",

doi = "10.1021/jp044397v",

language = "英语",

volume = "109",

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journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

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T1 - Quantum mechanical model for the dissociative adsorption of diatomic molecules on metal surfaces

AU - German, Ernst D.

AU - Kuznetsov, Alexander M.

AU - Sheintuch, Moshe

PY - 2005/4/28

Y1 - 2005/4/28

N2 - A quantum mechanical nonadiabatic theory of dissociative adsorption of diatomic molecules X2 on metal surface is presented. The following reaction coordinates are used to construct crossing diabatic potential energy surfaces (PES): the distance y between the atoms of the X2 molecule, the distance x of the X2 molecular axis from the surface, the set of coordinates describing possible displacements of metal atoms under adsorption. Expression for the rate constant is derived using the model potentials describing vibrations along these coordinates. The calculated dependency of the rate constant W on the reaction heat ΔE is compared with that in classical approximation. It is shown that quantum effects lead to a weaker dependence of W on ΔE as compared to that for classical one.

AB - A quantum mechanical nonadiabatic theory of dissociative adsorption of diatomic molecules X2 on metal surface is presented. The following reaction coordinates are used to construct crossing diabatic potential energy surfaces (PES): the distance y between the atoms of the X2 molecule, the distance x of the X2 molecular axis from the surface, the set of coordinates describing possible displacements of metal atoms under adsorption. Expression for the rate constant is derived using the model potentials describing vibrations along these coordinates. The calculated dependency of the rate constant W on the reaction heat ΔE is compared with that in classical approximation. It is shown that quantum effects lead to a weaker dependence of W on ΔE as compared to that for classical one.

UR - http://www.scopus.com/inward/record.url?scp=18444401730&partnerID=8YFLogxK

U2 - 10.1021/jp044397v

DO - 10.1021/jp044397v

M3 - 文章

AN - SCOPUS:18444401730

SN - 1089-5639

VL - 109

SP - 3542

EP - 3549

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 16

ER -

Quantum mechanical model for the dissociative adsorption of diatomic molecules on metal surfaces

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