The dehydrogenation of ethane on Au-ZSM-5 has been studied by density functional theory with the M06L functional. The adsorption of ethane on Au-ZSM-5 is -17.9 kcal/mol. The reaction mechanism is then composed of 2 steps: 1) the activation of the C-H bond by the Au atom leading to the gold inserted alkyl hydride intermediate and 2) the alkene formation step. The activation energies are 11.7 and 28.6 kcal/mol, respectively. This study suggests a possibility of using gold exchanged zeolite as a catalyst for the dehydrogenation of light alkanes.

Catalytic dehydrogenation of ethane over Au(I) exchanged ZSM-5: A DFT study

246th National Meeting (2013)

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