Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface

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

doi:10.1016/j.susc.2004.01.061

Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface

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

^*Corresponding author for this work

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

7 Scopus citations

Abstract

Numerical calculation of the activation energy and the pre-exponential factor that characterize the molecular oxygen dissociative adsorption on Pd(1 1 1) are performed in the framework of the adiabatic model developed in Part I of this paper. The transition states for two reaction mechanisms are located on the three-dimensional potential energy surface. The calculated characteristics of these transition states are in reasonable agreement with published theoretical data. A pictorial representation of the reaction path on the potential surface is given for one of the reaction mechanisms.

Original language	English
Pages (from-to)	170-182
Number of pages	13
Journal	Surface Science
Volume	554
Issue number	2-3
DOIs	https://doi.org/10.1016/j.susc.2004.01.061
State	Published - 10 Apr 2004
Externally published	Yes

Keywords

Chemisorption
Density functional calculations
Metallic surfaces
Oxygen
Palladium

Access to Document

10.1016/j.susc.2004.01.061

Fingerprint

Dive into the research topics of 'Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface'. Together they form a unique fingerprint.

Cite this

@article{2f07dc2057ed4ffbbd1a689fb1c1fe42,

title = "Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface",

abstract = "Numerical calculation of the activation energy and the pre-exponential factor that characterize the molecular oxygen dissociative adsorption on Pd(1 1 1) are performed in the framework of the adiabatic model developed in Part I of this paper. The transition states for two reaction mechanisms are located on the three-dimensional potential energy surface. The calculated characteristics of these transition states are in reasonable agreement with published theoretical data. A pictorial representation of the reaction path on the potential surface is given for one of the reaction mechanisms.",

keywords = "Chemisorption, Density functional calculations, Metallic surfaces, Oxygen, Palladium",

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

note = "Funding Information: E.D.G. is partially supported by the Center for Absorption in Science, Ministry of Immigrant Absorption, State of Israel, and A.M.K. gratefully acknowledges partial financial support from the Russian Foundation for Basic Research (grant no. 03-03-32935).",

year = "2004",

month = apr,

day = "10",

doi = "10.1016/j.susc.2004.01.061",

language = "英语",

volume = "554",

pages = "170--182",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "2-3",

}

Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface. / German, Ernst D.; Kuznetsov, Alexander M.; Sheintuch, Moshe.
In: Surface Science, Vol. 554, No. 2-3, 10.04.2004, p. 170-182.

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

TY - JOUR

T1 - Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface

AU - German, Ernst D.

AU - Kuznetsov, Alexander M.

AU - Sheintuch, Moshe

N1 - Funding Information: E.D.G. is partially supported by the Center for Absorption in Science, Ministry of Immigrant Absorption, State of Israel, and A.M.K. gratefully acknowledges partial financial support from the Russian Foundation for Basic Research (grant no. 03-03-32935).

PY - 2004/4/10

Y1 - 2004/4/10

N2 - Numerical calculation of the activation energy and the pre-exponential factor that characterize the molecular oxygen dissociative adsorption on Pd(1 1 1) are performed in the framework of the adiabatic model developed in Part I of this paper. The transition states for two reaction mechanisms are located on the three-dimensional potential energy surface. The calculated characteristics of these transition states are in reasonable agreement with published theoretical data. A pictorial representation of the reaction path on the potential surface is given for one of the reaction mechanisms.

AB - Numerical calculation of the activation energy and the pre-exponential factor that characterize the molecular oxygen dissociative adsorption on Pd(1 1 1) are performed in the framework of the adiabatic model developed in Part I of this paper. The transition states for two reaction mechanisms are located on the three-dimensional potential energy surface. The calculated characteristics of these transition states are in reasonable agreement with published theoretical data. A pictorial representation of the reaction path on the potential surface is given for one of the reaction mechanisms.

KW - Chemisorption

KW - Density functional calculations

KW - Metallic surfaces

KW - Oxygen

KW - Palladium

UR - http://www.scopus.com/inward/record.url?scp=1842455711&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2004.01.061

DO - 10.1016/j.susc.2004.01.061

M3 - 文章

AN - SCOPUS:1842455711

SN - 0039-6028

VL - 554

SP - 170

EP - 182

JO - Surface Science

JF - Surface Science

IS - 2-3

ER -

Predicting the kinetics of the dissociative adsorption of homonuclear molecules on metal surfaces in gas phase and solution II. Numerical calculations of the molecular oxygen dissociative adsorption on the Pd(1 1 1) surface

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this