The Extended Hückel Theory (EHT) has been used to calculate the energy of iron clusters, Fe_{13}, modelling an Fe(100) surface, as well as the energy of iron clusters with oxygen, Fe_{13}-O, nitrogen, Fe_{13}-N, or carbon atom, Fe_{13}-C, adsorbed on a reconstructed/non-reconstructed surface. In order to determine the relative positions of iron atoms and of the adsorbed atom a sphere model was employed assuming displacement of only one iron atom.
A concise review of former studies into iron catalyst using electron spectroscopy methods is presented. A model of iron catalyst's surface, the so-called double layer model is presented. On the basis of this model both a method of determining surface content of a real iron catalyst and a method of determining the rate of potassium surface diffusion were developed. A double layer model was used to interpret thermal stability loss of potassium atoms on iron surface subjected to sulphur compounds' exposure.
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