The Role of the Geometric Factor in Skeletal Rearrangements of Neohexane on Low-Index Surfaces of Ni and Pt Catalysts

Abstract

The steric demands of two types of adsorbed complexes of neohexane (2,2-dimethylbutane) on (100), (110) and (111) ideal surfaces of Ni or Pt catalysts were investigated with the aid of a computer. It was shown, that αγ complexes of the adsorbed noehexane were preferred in comparison to αβ ones for all studied surfaces. From the steric point of view, the feasibility of the adsorption depends on the complexity of the surface character in the following order: (111) < (100) < (110). Unfortunately, the experimentally observed discrepancies between the activity or selectivity in skeletal reactions on both types of catalysts could not be elucidated from our analyses.