A kinetic study of the cracking, isomerization, and disproportionation of n-heptane on a chromium-exchanged Y zeolite

The kinetic rate constants for the cracking, isomerization, and disproportionation of n-heptane over a CrHNaY (32% chromium exchanged) zeolite catalyst at 400, 450, and 470 °C have been calculated. The interaction of n-heptane with a model Lewis acid such as BF3 and progress along the reaction coordinate have been studied by means of molecular orbital calculations. From the kinetic results, i.e., activation energies and frequency factors, and the theoretical calculations, it can be concluded that the controlling step in these reactions is not the formation of the carbonium ion, but the subsequent transformation of this carbonium ion. In addition, the theoretical calculations show that the attack of a Lewis acid is more likely to occur on a carbon atom than on a CH bond.