Theoretical study on Fe-based metal clusters: Application in heterogeneous catalysis

Rodion V. Belosludov, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Density functional theory has been used to investigate the adsorption of small molecules on Fe-based multi-component clusters. The energetic, electronic and structural properties of CO and H2 on the catalyst surfaces are calculated. It has been found that Cr, Mn, Mo, Zr and Re could be used as additional elements in the Fe-based catalysts, since the activation of CO and H2 molecules is increased as compared with the unsupported Fe catalyst. The obtained results are in agreement with available experimental data that confirmed the validity of selected calculation method and models.

Original languageEnglish
Pages (from-to)2180-2183
Number of pages4
JournalMaterials Transactions
Issue number11
Publication statusPublished - 2001 Nov


  • CO and H adsorption
  • Density functional theory
  • Fischer-Tropsch catalysts
  • Iron-based clusters

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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