Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

►Protolytic cracking of propane is studied using advanced ab initio MD techniques. ►Propane adsorption in acidic zeolite is shown to be temperature sensitive. ►High-temperature reaction mechanism is predicted using transition path sampling. ►Intrinsic reaction parameters are computed using thermodynamic integration.