Oxygen-assisted water dissociation on metal surfaces: Kinetics and quantum effects

Ernst D. German; Moshe Sheintuch

doi:10.1021/jp200457h

Oxygen-assisted water dissociation on metal surfaces: Kinetics and quantum effects

Ernst D. German^*, Moshe Sheintuch

^*Corresponding author for this work

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

3 Scopus citations

Abstract

A model of oxygen-assisted water dissociation reaction (OWD, H₂O + O → 2OH), based on a tunnel mechanism of H transfer, is presented and analyzed to show that the corresponding activation energies are much lower than those of water dissociation on a clean surface. The Morse and the Póschl-Teller potentials are used to describe the initial and final energy wells. The reaction probability is analyzed in the framework of the nonadiabatic theory that also allows considering the hydrogen transfer in the case of a strong electron coupling. It is shown that the main contribution to the rate constant is due to quantum transition between the ground vibrational levels of the H atom in the initial and final potential wells. Numerical analysis of the rate constants and kinetic isotope effects is performed for the OWD proceeding on platinum, copper, nickel, and rhodium metal surfaces.

Original language	English
Pages (from-to)	10063-10072
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	115
Issue number	20
DOIs	https://doi.org/10.1021/jp200457h
State	Published - 26 May 2011
Externally published	Yes

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title = "Oxygen-assisted water dissociation on metal surfaces: Kinetics and quantum effects",

abstract = "A model of oxygen-assisted water dissociation reaction (OWD, H2O + O → 2OH), based on a tunnel mechanism of H transfer, is presented and analyzed to show that the corresponding activation energies are much lower than those of water dissociation on a clean surface. The Morse and the P{\'o}schl-Teller potentials are used to describe the initial and final energy wells. The reaction probability is analyzed in the framework of the nonadiabatic theory that also allows considering the hydrogen transfer in the case of a strong electron coupling. It is shown that the main contribution to the rate constant is due to quantum transition between the ground vibrational levels of the H atom in the initial and final potential wells. Numerical analysis of the rate constants and kinetic isotope effects is performed for the OWD proceeding on platinum, copper, nickel, and rhodium metal surfaces.",

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

year = "2011",

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journal = "Journal of Physical Chemistry C",

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T2 - Kinetics and quantum effects

AU - German, Ernst D.

AU - Sheintuch, Moshe

PY - 2011/5/26

Y1 - 2011/5/26

N2 - A model of oxygen-assisted water dissociation reaction (OWD, H2O + O → 2OH), based on a tunnel mechanism of H transfer, is presented and analyzed to show that the corresponding activation energies are much lower than those of water dissociation on a clean surface. The Morse and the Póschl-Teller potentials are used to describe the initial and final energy wells. The reaction probability is analyzed in the framework of the nonadiabatic theory that also allows considering the hydrogen transfer in the case of a strong electron coupling. It is shown that the main contribution to the rate constant is due to quantum transition between the ground vibrational levels of the H atom in the initial and final potential wells. Numerical analysis of the rate constants and kinetic isotope effects is performed for the OWD proceeding on platinum, copper, nickel, and rhodium metal surfaces.

AB - A model of oxygen-assisted water dissociation reaction (OWD, H2O + O → 2OH), based on a tunnel mechanism of H transfer, is presented and analyzed to show that the corresponding activation energies are much lower than those of water dissociation on a clean surface. The Morse and the Póschl-Teller potentials are used to describe the initial and final energy wells. The reaction probability is analyzed in the framework of the nonadiabatic theory that also allows considering the hydrogen transfer in the case of a strong electron coupling. It is shown that the main contribution to the rate constant is due to quantum transition between the ground vibrational levels of the H atom in the initial and final potential wells. Numerical analysis of the rate constants and kinetic isotope effects is performed for the OWD proceeding on platinum, copper, nickel, and rhodium metal surfaces.

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U2 - 10.1021/jp200457h

DO - 10.1021/jp200457h

M3 - 文章

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VL - 115

SP - 10063

EP - 10072

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 20

ER -

Oxygen-assisted water dissociation on metal surfaces: Kinetics and quantum effects

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