The adsorption and hydrogen exchange reaction of butane on H-ZSM-5 zeolite has been studied using the M06-2X functional. The fully optimized 34 tetrahedral quantum nano-cluster is used to represent the nanopore of H-ZSM-5 zeolite. The average Si-O distance is predicted to be 1.62 � as compared to the experimental observation of 1.59 �. The adsorption energies of butane in H-ZSM-5 zeolite are calculated to be -16.0 kcal/mol, which is close to available experimental data of-15.2 kcal/mol. Its predicted apparent activation energy of the hydrogen exchange reaction being 18.6 kcal/mol, compared well with experimental data. Our results suggest, therefore, that the newly developed density functional M06-2X is accurate for investigating adsorption, and reaction mechanisms of industrially important petrochemical catalysts.

Adsorption and hydrogen exchange reaction of light alkanes in the nanocavity of zeolite: A DFT study

243rd National Meeting (2012)

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