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

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Density functional theory study of activity and local structure of zeolites.
作者:	Ryder, Jason Andrew.
面頁冊數:	131 p.
附註:	Chairs: Alexis T. Bell; Arup K. Chakraborty.
附註:	Source: Dissertation Abstracts International, Volume: 64-09, Section: B, page: 4498.
Contained By:	Dissertation Abstracts International64-09B.
標題:	Chemistry, Inorganic.
電子資源:	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. [electronic resource] - 131 p.

Chairs: Alexis T. Bell; Arup K. Chakraborty.

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:

197298
Chemistry, Inorganic.

Density functional theory study of activity and local structure of zeolites.
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245 1 0 $a Density functional theory study of activity and local structure of zeolites. $h [electronic resource]
300 $a 131 p.
500 $a Chairs: Alexis T. Bell; Arup K. Chakraborty.
500 $a Source: Dissertation Abstracts International, Volume: 64-09, Section: B, page: 4498.
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.
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650 # 0 $a Chemistry, Inorganic. $3 197298
650 # 0 $a Engineering, Chemical. $3 226989
650 # 0 $a Chemistry, Physical. $3 226924
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790 1 0 $a Chakraborty, Arup K., $e advisor
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