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

DE2001768593

Publication Date	2000
Personal Author	Zygmunt, S. A.; Bootz, B. L.; Miller, A. W.; Curtiss, L. A.; Iton, L. E.
Page Count	4
Abstract	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.
Keywords	Dehydrogenation Chemical reaction kinetics Zeolites Activation energy Butane Ethane Propane Cracking Isotopic exchange Molecular structure
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Argonne National Lab., IL.; Department of Energy, Washington, DC.
Document Type	Conference Proceedings
NTIS Issue Number	200125
Contract Number	W-31-109-ENG-38

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

Rate-limiting step for alkane dehydrogenation in zeolite H-ZSM-5.
DE2001768593

Publication Date	2000
Personal Author	Zygmunt, S. A.; Bootz, B. L.; Miller, A. W.; Curtiss, L. A.; Iton, L. E.
Page Count	4
Abstract	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.
Keywords	Dehydrogenation Chemical reaction kinetics Zeolites Activation energy Butane Ethane Propane Cracking Isotopic exchange Molecular structure
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Argonne National Lab., IL.; Department of Energy, Washington, DC.
Document Type	Conference Proceedings
NTIS Issue Number	200125
Contract Number	W-31-109-ENG-38