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Reactions of Light Hydrocarbons in A...

Lee, Jason S.,

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Reactions of Light Hydrocarbons in Acid Zeolites Using Electronic Structure Calculations /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Reactions of Light Hydrocarbons in Acid Zeolites Using Electronic Structure Calculations // Jason S Lee.
Author:	Lee, Jason S.,
Description:	1 electronic resource (170 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-03, Section: B.
Contained By:	Dissertations Abstracts International86-03B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31235942
ISBN:	9798384034070

Reactions of Light Hydrocarbons in Acid Zeolites Using Electronic Structure Calculations /
Lee, Jason S.,

Reactions of Light Hydrocarbons in Acid Zeolites Using Electronic Structure Calculations /Jason S Lee. - 1 electronic resource (170 pages)

Source: Dissertations Abstracts International, Volume: 86-03, Section: B.

The so-called "shale gas boom" of the past decade has resulted in a steadily increasing supply of natural gas and light alkanes. The abundance of these feedstocks has presented an opportunity to revisit and replace existing petroleum-based processes for many commodity and fine chemicals. Commercial processes for various platform chemicals, such as olefins and aromatic hydrocarbons, already exist for light alkane and natural-gas-derived methanol. Many utilize zeolite-based catalysts; zeolites are microporous aluminosilicates. This class of catalyst is among the oldest and most robust because of their high stability. But despite their ubiquity and age in the chemical industry, there are still a lot of unknowns with regards to their catalytic mechanism. The aims of this dissertation are to address the knowledge gaps in the fundamental reaction mechanisms by which zeolites convert light alkanes, and tangentially methanol, into aromatics and light olefins. To overcome current limitations in experimental work, electronic structure calculations, particularly density functional theory (DFT), is utilized to identify possible reaction mechanisms and calculate relevant thermodynamics and kinetics, and predict structures for intermediates and transition states.

English

ISBN: 9798384034070Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Aromatization

Reactions of Light Hydrocarbons in Acid Zeolites Using Electronic Structure Calculations /
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245 1 0 $a Reactions of Light Hydrocarbons in Acid Zeolites Using Electronic Structure Calculations / $c Jason S Lee.
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300 $a 1 electronic resource (170 pages)
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500 $a Source: Dissertations Abstracts International, Volume: 86-03, Section: B.
500 $a Advisors: Lobo, Raul F. Committee members: Caratzoulas, Stavros; Jiao, Feng; Liu, Dongxia.
502 $b Ph.D. $c University of Delaware $d 2024.
520 $a The so-called "shale gas boom" of the past decade has resulted in a steadily increasing supply of natural gas and light alkanes. The abundance of these feedstocks has presented an opportunity to revisit and replace existing petroleum-based processes for many commodity and fine chemicals. Commercial processes for various platform chemicals, such as olefins and aromatic hydrocarbons, already exist for light alkane and natural-gas-derived methanol. Many utilize zeolite-based catalysts; zeolites are microporous aluminosilicates. This class of catalyst is among the oldest and most robust because of their high stability. But despite their ubiquity and age in the chemical industry, there are still a lot of unknowns with regards to their catalytic mechanism. The aims of this dissertation are to address the knowledge gaps in the fundamental reaction mechanisms by which zeolites convert light alkanes, and tangentially methanol, into aromatics and light olefins. To overcome current limitations in experimental work, electronic structure calculations, particularly density functional theory (DFT), is utilized to identify possible reaction mechanisms and calculate relevant thermodynamics and kinetics, and predict structures for intermediates and transition states.
546 $a English
590 $a School code: 0060
650 4 $a Computational chemistry. $3 3350019
650 4 $a Chemical engineering. $3 560457
650 4 $a Chemistry. $3 516420
653 $a Aromatization
653 $a Carbocation rearrangements
653 $a Dehydrogenation
653 $a Hexatriene
653 $a Spin crossing
653 $a Zeolites
690 $a 0219
690 $a 0542
690 $a 0485
710 2 $a University of Delaware. $b Chemical Engineering. $e degree granting institution. $3 3817111
720 1 $a Lobo, Raul F. $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-03B.
790 $a 0060
791 $a Ph.D.
792 $a 2024
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31235942