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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