A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001)

Jun Cheng, P. Hu, Peter Ellis, Sam French, Gordon Kelly, C. Martin Lok

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Transition metals are often introduced to a catalyst as promoters to improve catalytic performance. In this work, we study the promotion effect of transition metals on Co, the preferred catalytic metal for Fischer-Tropsch synthesis because of its good compromise of activity, selectivity and stability, for ethylene chemisorption using density functional theory (DFT) calculations, aiming to provide some insight into improving the alpha-olefin selectivity. In order to obtain the general trend of influence on ethylene chemisorption, twelve transition metals (Zr, Mn, Re, Ru, Rh, It, Ni, Pd, Pt, Cu, Ag and Au) are calculated. We find that the late transition metals (e.g. Pd and Cu) can decrease ethylene chemisorption energy. These results suggest that the addition of the late transition metals may improve alpha-olefin selectivity. Electronic structure analyses (both charge density distributions and density of states) are also performed and the understanding of calculated results is presented. (C) 2009 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)2752-2758
Number of pages7
JournalSurface Science
Volume603
Issue number17
DOIs
Publication statusPublished - 1 Sep 2009

Keywords

  • density functional calculations
  • chemisorption
  • cobalt
  • Fischer-Tropsch synthesis
  • supported cobalt catalysts
  • density-functional theory
  • carbon-monoxide hydrogenation
  • alkali promotion
  • CO dissociation
  • model catalysts
  • surfaces
  • ruthenium
  • mechanism

Cite this

A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001). / Cheng, Jun; Hu, P.; Ellis, Peter; French, Sam; Kelly, Gordon; Lok, C. Martin.

In: Surface Science , Vol. 603, No. 17, 01.09.2009, p. 2752-2758.

Research output: Contribution to journalArticle

Cheng, J, Hu, P, Ellis, P, French, S, Kelly, G & Lok, CM 2009, 'A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001)' Surface Science , vol. 603, no. 17, pp. 2752-2758. https://doi.org/10.1016/j.susc.2009.07.012
Cheng, Jun ; Hu, P. ; Ellis, Peter ; French, Sam ; Kelly, Gordon ; Lok, C. Martin. / A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001). In: Surface Science . 2009 ; Vol. 603, No. 17. pp. 2752-2758.
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AU - Ellis, Peter

AU - French, Sam

AU - Kelly, Gordon

AU - Lok, C. Martin

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AB - Transition metals are often introduced to a catalyst as promoters to improve catalytic performance. In this work, we study the promotion effect of transition metals on Co, the preferred catalytic metal for Fischer-Tropsch synthesis because of its good compromise of activity, selectivity and stability, for ethylene chemisorption using density functional theory (DFT) calculations, aiming to provide some insight into improving the alpha-olefin selectivity. In order to obtain the general trend of influence on ethylene chemisorption, twelve transition metals (Zr, Mn, Re, Ru, Rh, It, Ni, Pd, Pt, Cu, Ag and Au) are calculated. We find that the late transition metals (e.g. Pd and Cu) can decrease ethylene chemisorption energy. These results suggest that the addition of the late transition metals may improve alpha-olefin selectivity. Electronic structure analyses (both charge density distributions and density of states) are also performed and the understanding of calculated results is presented. (C) 2009 Elsevier B.V. All rights reserved.

KW - density functional calculations

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KW - cobalt

KW - Fischer-Tropsch synthesis

KW - supported cobalt catalysts

KW - density-functional theory

KW - carbon-monoxide hydrogenation

KW - alkali promotion

KW - CO dissociation

KW - model catalysts

KW - surfaces

KW - ruthenium

KW - mechanism

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