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

I.A.W. Filot; F. Fariduddin; R.J.P. Broos; B. Zijlstra; E.J.M. Hensen

doi:10.1016/j.cattod.2015.10.009

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

I.A.W. Filot, F. Fariduddin, R.J.P. Broos, B. Zijlstra, E.J.M. Hensen

Inorganic Materials & Catalysis

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

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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 language	English
Pages (from-to)	111-118
Number of pages	8
Journal	Catalysis Today
Volume	275
DOIs	https://doi.org/10.1016/j.cattod.2015.10.009
Publication status	Published - 15 Oct 2016

Keywords

CO dissociation
DFT
Fischer–Tropsch
Iron
Rhodium

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10.1016/j.cattod.2015.10.009

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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.",

keywords = "CO dissociation, DFT, Fischer–Tropsch, Iron, Rhodium",

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AU - Filot, I.A.W.

AU - Fariduddin, F.

AU - Broos, R.J.P.

AU - Zijlstra, B.

AU - Hensen, E.J.M.

PY - 2016/10/15

Y1 - 2016/10/15

N2 - 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.

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.

KW - CO dissociation

KW - DFT

KW - Fischer–Tropsch

KW - Iron

KW - Rhodium

UR - http://www.scopus.com/inward/record.url?scp=84982242237&partnerID=8YFLogxK

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DO - 10.1016/j.cattod.2015.10.009

M3 - Article

AN - SCOPUS:84982242237

SN - 0920-5861

VL - 275

SP - 111

EP - 118

JO - Catalysis Today

JF - Catalysis Today

ER -

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

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Keywords

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