O2 dissociation on Pd(211) and Cu(211) surfaces

O2 dissociation on Pd(211) and Cu(211) surfaces

We have performed ab initio Density Functional Theory (DFT) based calculations to observe the reactivity of the Pd(211) and Cu(211) surfaces towards O2. In order to properly address the adsorption dynamics, the static potential energy surface calculations have been complemented with first principles...

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Veröffentlicht in:Surface science 2007-09, Vol.601 (18), p.3774-3777
Hauptverfasser: LAHTI, M, NIVALAINEN, N, PUISTO, A, ALATALO, M
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Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Physics
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creator LAHTI, M
NIVALAINEN, N
PUISTO, A
ALATALO, M
description We have performed ab initio Density Functional Theory (DFT) based calculations to observe the reactivity of the Pd(211) and Cu(211) surfaces towards O2. In order to properly address the adsorption dynamics, the static potential energy surface calculations have been complemented with first principles molecular dynamics calculations, which reveal interesting steering effects that complicate the dissociation dynamics. We have found that on both surfaces the step microfacets are very reactive and the dissociation of the O2 molecule at room temperature occurs mostly on those sites.
doi_str_mv 10.1016/j.susc.2007.04.052
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subjects Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Physics
title O2 dissociation on Pd(211) and Cu(211) surfaces
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