Ab initio and density functional studies of hydrocarbon adsorption in zeolites.

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The adsorption energies of methane and ethane in zeolites are investigated with ab initio molecular orbital theory and density functional theory. In this work we have used zeolite cluster models containing two, three, and five tetrahedral (Si, Al) atoms and have found equilibrium structures for complexes of methane, ethane, and propane with an acid site. If a large enough cluster is used and correlation effects are included via perturbation theory, the calculated adsorption energy for ethane is about 5 kcal/mol compared with the experimental value of 7.5 kcal/mol. The B3LYP density functional method gives a much smaller binding of {approximately}1 ... continued below

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9 p.

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Curtiss, L. A. August 21, 1998.

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The adsorption energies of methane and ethane in zeolites are investigated with ab initio molecular orbital theory and density functional theory. In this work we have used zeolite cluster models containing two, three, and five tetrahedral (Si, Al) atoms and have found equilibrium structures for complexes of methane, ethane, and propane with an acid site. If a large enough cluster is used and correlation effects are included via perturbation theory, the calculated adsorption energy for ethane is about 5 kcal/mol compared with the experimental value of 7.5 kcal/mol. The B3LYP density functional method gives a much smaller binding of {approximately}1 kcal/mol for ethane. The reason for the failure of density fictional theory is unclear.

Physical Description

9 p.

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OSTI as DE00010635

Medium: P; Size: 9 pages

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  • 12th International Zeolite Conference, Baltimore, MD (US), 07/05/1998--07/10/1998

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  • Report No.: ANL/CHM/CP-95597
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 10635
  • Archival Resource Key: ark:/67531/metadc625479

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  • August 21, 1998

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  • June 16, 2015, 7:43 a.m.

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  • April 11, 2017, 7:28 p.m.

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Curtiss, L. A. Ab initio and density functional studies of hydrocarbon adsorption in zeolites., article, August 21, 1998; Illinois. (digital.library.unt.edu/ark:/67531/metadc625479/: accessed April 26, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.