A barrier for the Al13- + O2 reaction and its implication for the chemisorption of O2 on Al(1 1 1)

Q. H. Yuan; J. B. Li; X. L. Fan; W. M. Lau; Zhi Feng Liu

doi:10.1016/j.cplett.2010.02.007

A barrier for the Al₁₃^- + O₂ reaction and its implication for the chemisorption of O₂ on Al(1 1 1)

Q. H. Yuan, J. B. Li, X. L. Fan, W. M. Lau, Zhi Feng Liu

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10 Scopus citations

Abstract

The chemisorption of O₂ on Al(1 1 1), a model reaction for surface oxidation and catalysis, has been a long standing puzzle due to the presence of a reaction barrier in experiment, not reproduced in theory, which is often explained by non-adiabatic effects. We demonstrate in this Letter, by using Al₁₃^- as a cluster model for Al(1 1 1), that self-interaction errors in the commonly used exchange-correlation functionals are responsible for the missing barrier by overestimating the charge transfer along the reaction path. Such errors should be an important consideration in the theoretical modeling of surface and cluster oxidation processes.

Original language	English
Pages (from-to)	16-19
Number of pages	4
Journal	Chemical Physics Letters
Volume	489
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.02.007
State	Published - 1 Apr 2010
Externally published	Yes

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title = "A barrier for the Al13- + O2 reaction and its implication for the chemisorption of O2 on Al(1 1 1)",

abstract = "The chemisorption of O2 on Al(1 1 1), a model reaction for surface oxidation and catalysis, has been a long standing puzzle due to the presence of a reaction barrier in experiment, not reproduced in theory, which is often explained by non-adiabatic effects. We demonstrate in this Letter, by using Al13- as a cluster model for Al(1 1 1), that self-interaction errors in the commonly used exchange-correlation functionals are responsible for the missing barrier by overestimating the charge transfer along the reaction path. Such errors should be an important consideration in the theoretical modeling of surface and cluster oxidation processes.",

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AU - Yuan, Q. H.

AU - Li, J. B.

AU - Fan, X. L.

AU - Lau, W. M.

AU - Liu, Zhi Feng

PY - 2010/4/1

Y1 - 2010/4/1

N2 - The chemisorption of O2 on Al(1 1 1), a model reaction for surface oxidation and catalysis, has been a long standing puzzle due to the presence of a reaction barrier in experiment, not reproduced in theory, which is often explained by non-adiabatic effects. We demonstrate in this Letter, by using Al13- as a cluster model for Al(1 1 1), that self-interaction errors in the commonly used exchange-correlation functionals are responsible for the missing barrier by overestimating the charge transfer along the reaction path. Such errors should be an important consideration in the theoretical modeling of surface and cluster oxidation processes.

AB - The chemisorption of O2 on Al(1 1 1), a model reaction for surface oxidation and catalysis, has been a long standing puzzle due to the presence of a reaction barrier in experiment, not reproduced in theory, which is often explained by non-adiabatic effects. We demonstrate in this Letter, by using Al13- as a cluster model for Al(1 1 1), that self-interaction errors in the commonly used exchange-correlation functionals are responsible for the missing barrier by overestimating the charge transfer along the reaction path. Such errors should be an important consideration in the theoretical modeling of surface and cluster oxidation processes.

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SN - 0009-2614

VL - 489

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

A barrier for the Al₁₃^- + O₂ reaction and its implication for the chemisorption of O₂ on Al(1 1 1)

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