Isomerization of n-butane on Pt (100): Monomolecular mechanism investigation

Density Functional Theory calculations have been performed on a skeletal isomerization of n-butane into isobutane in the absence and presence of hydrogen on a Pt (100) ultra thin film. A pathway implying monomolecular mechanism for the isomerization is assumed. A cyclic type mechanism is induced by the absence of hydrogen while a bond-shift mechanism is favored by its presence. Also, the presence of hydrogen facilitates isomerization by decreasing the energy barrier from 3.41 eV to 2.77 eV. The platinum thin film surface essentially acts as a hydrogen attractor. Afterwards the internal rearrangement of atoms of the activated hydrocarbons results in isomerization.