A quantum-chemical DFT study of CO dissociation on Fe-promoted stepped Rh surfaces

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Abstract

The present density functional theory study provides insight into the effect of Fe promotion on the CO dissociation reaction on a stepped Rh surface. On the basis of a density of states analysis we demonstrate that Fe is able to promote the CO dissociation reaction by stabilizing the oxygen atom in the transition state. This effect critically depends on the location of the Fe substitution in the Rh(211) surface and the pathway of the CO dissociation reaction. This work explains the higher activity and selectivity encountered in experimental studies during CO hydrogenation on Rh nanoparticles.

Original languageEnglish
Pages (from-to)111-118
Number of pages8
JournalCatalysis Today
Volume275
DOIs
Publication statusPublished - 15 Oct 2016

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Carbon Monoxide
Discrete Fourier transforms
Hydrogenation
Density functional theory
Substitution reactions
Nanoparticles
Atoms
Oxygen

Keywords

  • CO dissociation
  • DFT
  • Fischer–Tropsch
  • Iron
  • Rhodium

Cite this

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abstract = "The present density functional theory study provides insight into the effect of Fe promotion on the CO dissociation reaction on a stepped Rh surface. On the basis of a density of states analysis we demonstrate that Fe is able to promote the CO dissociation reaction by stabilizing the oxygen atom in the transition state. This effect critically depends on the location of the Fe substitution in the Rh(211) surface and the pathway of the CO dissociation reaction. This work explains the higher activity and selectivity encountered in experimental studies during CO hydrogenation on Rh nanoparticles.",
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A quantum-chemical DFT study of CO dissociation on Fe-promoted stepped Rh surfaces. / Filot, I.A.W.; Fariduddin, F.; Broos, R.J.P.; Zijlstra, B.; Hensen, E.J.M.

In: Catalysis Today, Vol. 275, 15.10.2016, p. 111-118.

Research output: Contribution to journalArticleAcademicpeer-review

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AU - Fariduddin, F.

AU - Broos, R.J.P.

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AU - Hensen, E.J.M.

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AB - The present density functional theory study provides insight into the effect of Fe promotion on the CO dissociation reaction on a stepped Rh surface. On the basis of a density of states analysis we demonstrate that Fe is able to promote the CO dissociation reaction by stabilizing the oxygen atom in the transition state. This effect critically depends on the location of the Fe substitution in the Rh(211) surface and the pathway of the CO dissociation reaction. This work explains the higher activity and selectivity encountered in experimental studies during CO hydrogenation on Rh nanoparticles.

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KW - Fischer–Tropsch

KW - Iron

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