Computational studies of water adsorption in zeolites

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We have performed high-level ab initio calculations using Hartree-Fock (HF) theory, Moller-Plesset perturbation theory (MP2), and density-functional theory (DFT) 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. These calculations use aluminosilicate cluster models for the zeolite framework with as many as 28 T atoms (T=Si, Al). We included geometry optimization in the local vicinity of the acid site at the MP2 and DFT levels of theory for the smallest cluster, while in the larger clusters this was done at the HF/6-31G(d) level of theory. We have ... continued below

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9 p.

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

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Description

We have performed high-level ab initio calculations using Hartree-Fock (HF) theory, Moller-Plesset perturbation theory (MP2), and density-functional theory (DFT) 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. These calculations use aluminosilicate cluster models for the zeolite framework with as many as 28 T atoms (T=Si, Al). We included geometry optimization in the local vicinity of the acid site at the MP2 and DFT levels of theory for the smallest cluster, while in the larger clusters this was done at the HF/6-31G(d) level of theory. We have also calculated corrections for zero-point energies, extensions to higher basis sets, and higher levels 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

9 p.

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OSTI as DE96005216

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  • International zeolite symposium, Quebec (Canada), 15-20 Oct 1995

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  • Other: DE96005216
  • Report No.: ANL/CMT/CP--86913
  • Report No.: CONF-9510269--1
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 192434
  • Archival Resource Key: ark:/67531/metadc666576

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  • May 1, 1995

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  • June 29, 2015, 9:42 p.m.

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  • June 23, 2016, 1:27 p.m.

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Zygmunt, S.A.; Curtiss, L.A. & Iton, L.E. Computational studies of water adsorption in zeolites, article, May 1, 1995; Illinois. (digital.library.unt.edu/ark:/67531/metadc666576/: accessed June 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.