A computational study of alkane hydrogen-exchange reactions on zeolites

In this work, zeolite-catalyzed light alkane hydrogen-exchange reactions, including methane, ethane, propane, and butane, are investigated using ab initio quantum chemical methods. Applying the cluster approach method, the activation energies for each reaction are calculated and compared with available experimental and computational data. A linear relationship between the activation energy, Ea, and the deprotonation energy, Edep, is proposed and shown below.