Toward a reliable computational description of hydrocarbon activation in zeolites : a study of cracking, dehydrogenation, and H/D Exchange of alkanes in H-ZSM-5.

PDF Version Also Available for Download.

Description

During the past decade, quantum-chemical calculations have been used to model hydrocarbon reactions in zeolite acid catalysts. In the interest of computational feasibility, the zeolite has often been represented by a very small cluster model, at times including only one tetrahedrally-coordinated atom (a 1T cluster). The results of such calculations have given important qualitative insights such as possible reaction pathways and transition state geometries, but the calculated activation energies for hydrocarbon reactions have usually been 50 percent or more higher than experimental values. In our recent work we developed a methodology of quantum-chemical techniques and corrections that allowed us to ... continued below

Physical Description

4 p.

Creation Information

Zygmunt, S. A.; Bootz, B. L.; Miller, A. W.; Curtiss, L. A. & Iton, L. E. November 1, 2000.

Context

This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 14 times . More information about this article can be viewed below.

Who

People and organizations associated with either the creation of this article or its content.

Sponsor

Publisher

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Description

During the past decade, quantum-chemical calculations have been used to model hydrocarbon reactions in zeolite acid catalysts. In the interest of computational feasibility, the zeolite has often been represented by a very small cluster model, at times including only one tetrahedrally-coordinated atom (a 1T cluster). The results of such calculations have given important qualitative insights such as possible reaction pathways and transition state geometries, but the calculated activation energies for hydrocarbon reactions have usually been 50 percent or more higher than experimental values. In our recent work we developed a methodology of quantum-chemical techniques and corrections that allowed us to calculate a quantitatively accurate activation energy for protolytic cracking of ethane in H-ZSM-5 [1]. In order to test the limits of our computational method, we have carried out a study of protolytic cracking, dehydrogenation, and H/D exchange of the n-alkanes ethane, propane, and butane using a cluster model of H-ZSM-5. Our goal is to study the dependence of the activation energy on the alkane chain length in these reactions and to determine whether this method can produce results in quantitative agreement with available experimental results [2-5].

Physical Description

4 p.

Notes

OSTI as DE00768592

Medium: P; Size: 4 pages

Source

  • 17th North American Catalysis Meeting, Toronto, Ontario (CA), 06/03/2001--06/08/2001

Language

Item Type

Identifier

Unique identifying numbers for this article in the Digital Library or other systems.

  • Report No.: ANL/MSD/CP-103177
  • Grant Number: W-31-109-ENG-38
  • Office of Scientific & Technical Information Report Number: 768592
  • Archival Resource Key: ark:/67531/metadc718149

Collections

This article is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

What responsibilities do I have when using this article?

When

Dates and time periods associated with this article.

Creation Date

  • November 1, 2000

Added to The UNT Digital Library

  • Sept. 29, 2015, 5:31 a.m.

Description Last Updated

  • April 10, 2017, 8:31 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 2
Total Uses: 14

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Zygmunt, S. A.; Bootz, B. L.; Miller, A. W.; Curtiss, L. A. & Iton, L. E. Toward a reliable computational description of hydrocarbon activation in zeolites : a study of cracking, dehydrogenation, and H/D Exchange of alkanes in H-ZSM-5., article, November 1, 2000; Illinois. (digital.library.unt.edu/ark:/67531/metadc718149/: accessed November 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.