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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


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
Issue number17
Publication statusPublished - 1 Sept 2009


  • 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


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