Computational studies of Bronsted acid sites in zeolites

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The authors have performed high-level ab initio calculations using both Hartree-Fock (HF) and Moller-Plesset perturbation theory (MP2) to study the geometry and energetics of the adsorption complex involving H{sub 2}O and the Bronsted acid site in the zeolite H-ZSM-5. In these calculations, which use aluminosilicate cluster models for the zeolite framework with as many a 28 T atoms (T = Si, Al), we included geometry optimization in the local vicinity of the acid site at the HF/6-31G(d) level of theory, and have calculated corrections for zero-point energies, extensions for zero-point energies, extensions to higher basis sets, and the influence of ... continued below

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8 p.

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Curtiss, L.A.; Iton, L.E. & Zygmunt, S.A. January 1, 1995.

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Description

The authors have performed high-level ab initio calculations using both Hartree-Fock (HF) and Moller-Plesset perturbation theory (MP2) to study the geometry and energetics of the adsorption complex involving H{sub 2}O and the Bronsted acid site in the zeolite H-ZSM-5. In these calculations, which use aluminosilicate cluster models for the zeolite framework with as many a 28 T atoms (T = Si, Al), we included geometry optimization in the local vicinity of the acid site at the HF/6-31G(d) level of theory, and have calculated corrections for zero-point energies, extensions for zero-point energies, extensions to higher basis sets, and the influence of electron correlation. Results for the adsorption energy and geometry of this complex are reported and compared with previous theoretical and experimental values.

Physical Description

8 p.

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OSTI as DE95013391

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  • SMS simulation multiconference: simulation as a critical technology, Phoenix, AZ (United States), 9-13 Apr 1995

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  • Other: DE95013391
  • Report No.: ANL/CMT/CP--85232
  • Report No.: CONF-950439--14
  • Grant Number: W-31-109-ENG-38
  • Office of Scientific & Technical Information Report Number: 74164
  • Archival Resource Key: ark:/67531/metadc704553

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Office of Scientific & Technical Information Technical Reports

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  • January 1, 1995

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  • Sept. 12, 2015, 6:31 a.m.

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  • Dec. 15, 2015, 12:30 p.m.

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Curtiss, L.A.; Iton, L.E. & Zygmunt, S.A. Computational studies of Bronsted acid sites in zeolites, article, January 1, 1995; Illinois. (digital.library.unt.edu/ark:/67531/metadc704553/: accessed October 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.