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Density functional theory study of a...

Ryder, Jason Andrew.

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Density functional theory study of activity and local structure of zeolites.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Density functional theory study of activity and local structure of zeolites./
Author:	Ryder, Jason Andrew.
Description:	131 p.
Notes:	Source: Dissertation Abstracts International, Volume: 64-09, Section: B, page: 4498.
Contained By:	Dissertation Abstracts International64-09B.
Subject:	Engineering, Chemical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3105354
ISBN:	0496529218

Density functional theory study of activity and local structure of zeolites.
Ryder, Jason Andrew.

Density functional theory study of activity and local structure of zeolites. - 131 p.

Source: Dissertation Abstracts International, Volume: 64-09, Section: B, page: 4498.

Thesis (Ph.D.)--University of California, Berkeley, 2003.

We present the application of electronic structure theory to identify reaction pathways in zeolite materials. Using density functional theory calculations, we interrogate truncated cluster models of zeolite ZSM-5 at the molecular level of detail. Using potential energy surface information obtained from these computations, we locate minimum energy and transition states involved in the reaction coordinate of interest. We compare the results of our calculations with experimentally observed quantities such as adsorption energies, infrared frequencies, and overall reaction rate constants. We present results of this methodology applied to three different problems of chemical interest: proton mobility in H-ZSM-5, nitrous oxide dissociation coupled with benzene oxidation over Fe- and Co-ZSM-5, and dimethyl carbonate synthesis over Cu-ZSM-5.

ISBN: 0496529218Subjects--Topical Terms:

1018531
Engineering, Chemical.

Density functional theory study of activity and local structure of zeolites.
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035 $a (UnM)AAI3105354
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100 1 $a Ryder, Jason Andrew. $3 1932202
245 1 0 $a Density functional theory study of activity and local structure of zeolites.
300 $a 131 p.
500 $a Source: Dissertation Abstracts International, Volume: 64-09, Section: B, page: 4498.
500 $a Chairs: Alexis T. Bell; Arup K. Chakraborty.
502 $a Thesis (Ph.D.)--University of California, Berkeley, 2003.
520 $a We present the application of electronic structure theory to identify reaction pathways in zeolite materials. Using density functional theory calculations, we interrogate truncated cluster models of zeolite ZSM-5 at the molecular level of detail. Using potential energy surface information obtained from these computations, we locate minimum energy and transition states involved in the reaction coordinate of interest. We compare the results of our calculations with experimentally observed quantities such as adsorption energies, infrared frequencies, and overall reaction rate constants. We present results of this methodology applied to three different problems of chemical interest: proton mobility in H-ZSM-5, nitrous oxide dissociation coupled with benzene oxidation over Fe- and Co-ZSM-5, and dimethyl carbonate synthesis over Cu-ZSM-5.
590 $a School code: 0028.
650 4 $a Engineering, Chemical. $3 1018531
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Chemistry, Inorganic. $3 517253
690 $a 0542
690 $a 0494
690 $a 0488
710 2 0 $a University of California, Berkeley. $3 687832
773 0 $t Dissertation Abstracts International $g 64-09B.
790 1 0 $a Bell, Alexis T., $e advisor
790 1 0 $a Chakraborty, Arup K., $e advisor
790 $a 0028
791 $a Ph.D.
792 $a 2003
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3105354