Theoretical Study on Fe-Based Metal Clusters: Application in Heterogeneous Catalysis

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  • Belosludov Rodion V.
    Institute for Materials Research, Tohoku University
  • Takami Seiichi
    Department of Materials Chemistry, Graduate School of Engineering, Tohoku University
  • Kubo Momoji
    Department of Materials Chemistry, Graduate School of Engineering, Tohoku University
  • Miyamoto Akira
    Department of Materials Chemistry, Graduate School of Engineering, Tohoku University
  • Kawazoe Yoshiyuki
    Institute for Materials Research, Tohoku University

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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.

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  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 42 (11), 2180-2183, 2001

    公益社団法人 日本金属学会

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