The MO theoretical treatments based on the perturbation theory were made for the catalytic dehydrogenations of alcohols and amines over the molten metals. Namely, the stabilization energy of the liquid metal-adsorbate system was evaluated under the assumption that the delocalizations of electrons from the liquid metal to the adsorbate molecule or vice versa mainly contribute to the stabilization. It was suggested that the smaller work function is necessary for the liquid metal to have a catalytic activity, and that the adsorbate molecule (alcohols and amines) acts as an electron-acceptor in the catalysis over the liquid metal. The comparison of the activity data with the work function data proved the validity of the present theoretical treatment.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry