Quantum-chemical study of the isobutane cracking on zeolites

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

doi:10.1016/0926-860X(96)00060-9

Quantum-chemical study of the isobutane cracking on zeolites

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

Inorganic Materials & Catalysis

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

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 language	English
Pages (from-to)	225-247
Number of pages	22
Journal	Applied Catalysis. A, General
Volume	146
Issue number	1
DOIs	https://doi.org/10.1016/0926-860X(96)00060-9
Publication status	Published - 1996

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title = "Quantum-chemical study of the isobutane cracking on zeolites",

abstract = "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",

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AU - Kazansky, V.B.

AU - Frash, M.V.

AU - Santen, van, R.A.

PY - 1996

Y1 - 1996

N2 - 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

AB - 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

U2 - 10.1016/0926-860X(96)00060-9

DO - 10.1016/0926-860X(96)00060-9

M3 - Article

SN - 0926-860X

VL - 146

SP - 225

EP - 247

JO - Applied Catalysis. A, General

JF - Applied Catalysis. A, General

IS - 1

ER -

Quantum-chemical study of the isobutane cracking on zeolites

Abstract

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