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

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

doi:10.2320/matertrans.42.2180

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

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Keywords: density functional theory, iron-based clusters, Fischer-Tropsch catalysts, CO and H₂ adsorption

JOURNAL FREE ACCESS

2001 Volume 42 Issue 11 Pages 2180-2183

DOI https://doi.org/10.2320/matertrans.42.2180

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Abstract

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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