Quantum-chemical study of the isobutane cracking on zeolites

V.B. Kazansky, M.V. Frash, R.A. Santen, van

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An ab initio quantum chem. investigation of the elementary steps of catalytic isobutane cracking is presented. A reasonable agreement between exptl. and theor. activation energies is found. The results demonstrate that the adsorbed carbenium and carbonium ions represent not the existing reaction intermediates, but the high-energy transition states of the corresponding elementary reactions. This results in much higher activation energies than for the similar reactions in homogeneous superacid solns
Original languageEnglish
Pages (from-to)225-247
JournalApplied Catalysis. A, General
Issue number1
Publication statusPublished - 1996


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