Abstract In this work, quantum chemical methods were applied to study light alkane hydrogen-exchange reactions on a zeolite cluster, RH + H 3SiOAlH 2(OH′)SiH 3 → RH′ + H 3Si(OH)AlH 2OSiH 3. Methane, ethane, propane, and butane reactions were investigated. The reactants, products, and transition state structures were optimized using the B3LYP density functional theory method and the final energies were calculated using CBS-QB3, a complete basis set composite energy method. The computed activation barriers ranged from 28.32 kcal/mol for secondary hydrogen exchange of butane to 33.53 kcal/mol for methane. The relationship between activation energy and deprotonation energy was also investigated and a linear correlation was proposed in this work.