Theoretical study of catalytic CO oxidation on (111) metal surfaces: Calculating rate constants that account for tunnel effect

Ernst D. German; Moshe Sheintuch

doi:10.1021/jp064503o

Theoretical study of catalytic CO oxidation on (111) metal surfaces: Calculating rate constants that account for tunnel effect

Ernst D. German^*, Moshe Sheintuch

^*Corresponding author for this work

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

2 Scopus citations

Abstract

An approximate analytical approach is suggested to calculate kinetic parameters for the catalytic oxidation of carbon monoxide on the (111) surfaces of transition metals of platinum, palladium, iridium, rhodium, and nickel. The origin of the activation barriers is discussed in terms of the decomposition analysis. Tunnel effect along the reaction coordinate is considered. An interpretation of possible non-Arrhenius behavior of rate constant of the CO oxidation reactions is suggested in terms of the tunneling. Temperature dependencies of the activation energies are calculated. Isotope effect under substitution of C(12) by C(14) is predicted. Experimental data are interpreted using the developed approach. Relationships between the activation energies and rate constants calculated accounting for quantum effects and the corresponding surface reaction energies are discussed.

Original language	English
Pages (from-to)	9184-9193
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	111
Issue number	26
DOIs	https://doi.org/10.1021/jp064503o
State	Published - 5 Jul 2007
Externally published	Yes

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title = "Theoretical study of catalytic CO oxidation on (111) metal surfaces: Calculating rate constants that account for tunnel effect",

abstract = "An approximate analytical approach is suggested to calculate kinetic parameters for the catalytic oxidation of carbon monoxide on the (111) surfaces of transition metals of platinum, palladium, iridium, rhodium, and nickel. The origin of the activation barriers is discussed in terms of the decomposition analysis. Tunnel effect along the reaction coordinate is considered. An interpretation of possible non-Arrhenius behavior of rate constant of the CO oxidation reactions is suggested in terms of the tunneling. Temperature dependencies of the activation energies are calculated. Isotope effect under substitution of C(12) by C(14) is predicted. Experimental data are interpreted using the developed approach. Relationships between the activation energies and rate constants calculated accounting for quantum effects and the corresponding surface reaction energies are discussed.",

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

year = "2007",

month = jul,

day = "5",

doi = "10.1021/jp064503o",

language = "英语",

volume = "111",

pages = "9184--9193",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

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TY - JOUR

T1 - Theoretical study of catalytic CO oxidation on (111) metal surfaces

T2 - Calculating rate constants that account for tunnel effect

AU - German, Ernst D.

AU - Sheintuch, Moshe

PY - 2007/7/5

Y1 - 2007/7/5

N2 - An approximate analytical approach is suggested to calculate kinetic parameters for the catalytic oxidation of carbon monoxide on the (111) surfaces of transition metals of platinum, palladium, iridium, rhodium, and nickel. The origin of the activation barriers is discussed in terms of the decomposition analysis. Tunnel effect along the reaction coordinate is considered. An interpretation of possible non-Arrhenius behavior of rate constant of the CO oxidation reactions is suggested in terms of the tunneling. Temperature dependencies of the activation energies are calculated. Isotope effect under substitution of C(12) by C(14) is predicted. Experimental data are interpreted using the developed approach. Relationships between the activation energies and rate constants calculated accounting for quantum effects and the corresponding surface reaction energies are discussed.

AB - An approximate analytical approach is suggested to calculate kinetic parameters for the catalytic oxidation of carbon monoxide on the (111) surfaces of transition metals of platinum, palladium, iridium, rhodium, and nickel. The origin of the activation barriers is discussed in terms of the decomposition analysis. Tunnel effect along the reaction coordinate is considered. An interpretation of possible non-Arrhenius behavior of rate constant of the CO oxidation reactions is suggested in terms of the tunneling. Temperature dependencies of the activation energies are calculated. Isotope effect under substitution of C(12) by C(14) is predicted. Experimental data are interpreted using the developed approach. Relationships between the activation energies and rate constants calculated accounting for quantum effects and the corresponding surface reaction energies are discussed.

UR - http://www.scopus.com/inward/record.url?scp=34547438236&partnerID=8YFLogxK

U2 - 10.1021/jp064503o

DO - 10.1021/jp064503o

M3 - 文章

AN - SCOPUS:34547438236

SN - 1932-7447

VL - 111

SP - 9184

EP - 9193

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 26

ER -

Theoretical study of catalytic CO oxidation on (111) metal surfaces: Calculating rate constants that account for tunnel effect

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