The rate-limiting step for alkane dehydrogenation in zeolite H-ZSM-5.

Conference · Wed Nov 01 04:00:00 EST 2000

OSTI ID:768593

Zygmunt, S A; Bootz, B L; Miller, A W; Curtiss, L A; Iton, L E

We have carried out a computational study of protolytic cracking, dehydrogenation, and H/D exchange of ethane, propane, and butane using a cluster model of H-ZSM-5. Our previous work has demonstrated that quantum-chemical techniques can give quantitatively accurate activation energies for alkane cracking in zeolites [1]. Experimental kinetic studies have shown that the apparent activation energies for cracking and H/D exchange decrease with n-alkane chain length, while for dehydrogenation the energies increase [2,3]. Our goal is to study the dependence of the activation energy on the alkane chain length in these reactions and to understand why the dehydrogenation reaction behaves so differently.

• Research Organization: Argonne National Lab., IL (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 768593
• Report Number(s): ANL/MSD/CP-103180
• Country of Publication: United States
• Language: English

Related Subjects

02 PETROLEUM
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ACTIVATION ENERGY
BUTANE
CHEMICAL REACTION KINETICS
CRACKING
DEHYDROGENATION
ETHANE
ISOTOPIC EXCHANGE
MOLECULAR STRUCTURE
PROPANE
ZEOLITES