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Tandem Kinetic, Spectroscopic, and T...

Spivey, Taylor Douglas,

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Tandem Kinetic, Spectroscopic, and Theoretical Investigation of Reactive Mechanisms and Structural Dynamics Operant in Selective Catalysis on Bifunctional Materials /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Tandem Kinetic, Spectroscopic, and Theoretical Investigation of Reactive Mechanisms and Structural Dynamics Operant in Selective Catalysis on Bifunctional Materials // Taylor Douglas Spivey.
Author:	Spivey, Taylor Douglas,
Description:	1 electronic resource (152 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-03, Section: B.
Contained By:	Dissertations Abstracts International86-03B.
Subject:	Chemical engineering. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31488403
ISBN:	9798384054955

Tandem Kinetic, Spectroscopic, and Theoretical Investigation of Reactive Mechanisms and Structural Dynamics Operant in Selective Catalysis on Bifunctional Materials /
Spivey, Taylor Douglas,

Tandem Kinetic, Spectroscopic, and Theoretical Investigation of Reactive Mechanisms and Structural Dynamics Operant in Selective Catalysis on Bifunctional Materials /Taylor Douglas Spivey. - 1 electronic resource (152 pages)

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

In this work, we approach multiple chemical systems with a combined theoretical and experimental approach to understanding reaction mechanisms on bimetallic alloys. The first investigation uses Density Functional Theory calculations in conjunction with modeling of chemisorptive behavior to understand selective interactions between the free atom like state of single atom alloys, and the molecular orbitals and functional moieties of crotonaldehyde. We present a case contrasting Fe and Pt monometallic sites vs those isolated as homoatoms in Au lattices and demonstrate an amplification of the selectivity each monometallic initially possesses toward one functional group upon isolation in the Au lattice. Next, we develop an ideal model nanoparticle system for AgPd alloys implemented to investigate the reactive mechanism operant for Carbon Monoxide electrooxidation (COOx). This system is characterized with electrochemical kinetics, scanning-transmission electron microscopy, and X-ray absorption spectroscopy. This characterization of reactivity and structure is incorporated into a microkinetic modeling framework which aims to elucidate the relative contributions of the bifunctional and electronic effects on reactivity for COOx. We quantify the bond distance distortion in AgPd lattices using EXAFS model fitting, pointing to strain effects modifying the electronic nature of the active site as one of the operant effects enhancing COOx on AgPd alloys. Finally, we apply electrokinetics and operando materials characterization to C1 oxidation reactions on AgPd alloys. We map Carbon Monoxide, Methanol, Formate, and Formaldehyde Oxidation behavior on AgPd alloys, and report dynamic metal surface composition changes in AgPd alloys under operando methanol oxidation reactions using XAS.

English

ISBN: 9798384054955Subjects--Topical Terms:

560457
Chemical engineering.
Subjects--Index Terms:

Electrocatalysis

Tandem Kinetic, Spectroscopic, and Theoretical Investigation of Reactive Mechanisms and Structural Dynamics Operant in Selective Catalysis on Bifunctional Materials /
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245 1 0 $a Tandem Kinetic, Spectroscopic, and Theoretical Investigation of Reactive Mechanisms and Structural Dynamics Operant in Selective Catalysis on Bifunctional Materials / $c Taylor Douglas Spivey.
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520 $a In this work, we approach multiple chemical systems with a combined theoretical and experimental approach to understanding reaction mechanisms on bimetallic alloys. The first investigation uses Density Functional Theory calculations in conjunction with modeling of chemisorptive behavior to understand selective interactions between the free atom like state of single atom alloys, and the molecular orbitals and functional moieties of crotonaldehyde. We present a case contrasting Fe and Pt monometallic sites vs those isolated as homoatoms in Au lattices and demonstrate an amplification of the selectivity each monometallic initially possesses toward one functional group upon isolation in the Au lattice. Next, we develop an ideal model nanoparticle system for AgPd alloys implemented to investigate the reactive mechanism operant for Carbon Monoxide electrooxidation (COOx). This system is characterized with electrochemical kinetics, scanning-transmission electron microscopy, and X-ray absorption spectroscopy. This characterization of reactivity and structure is incorporated into a microkinetic modeling framework which aims to elucidate the relative contributions of the bifunctional and electronic effects on reactivity for COOx. We quantify the bond distance distortion in AgPd lattices using EXAFS model fitting, pointing to strain effects modifying the electronic nature of the active site as one of the operant effects enhancing COOx on AgPd alloys. Finally, we apply electrokinetics and operando materials characterization to C1 oxidation reactions on AgPd alloys. We map Carbon Monoxide, Methanol, Formate, and Formaldehyde Oxidation behavior on AgPd alloys, and report dynamic metal surface composition changes in AgPd alloys under operando methanol oxidation reactions using XAS.
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650 4 $a Engineering. $3 586835
650 4 $a Physical chemistry. $3 1981412
650 4 $a Materials science. $3 543314
653 $a Electrocatalysis
653 $a Electrochemistry
653 $a Heterogeneous catalysis
653 $a Spectroscopy
653 $a X-ray absorption spectroscopy
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690 $a 0794
690 $a 0537
690 $a 0494
710 2 $a University of Colorado at Boulder. $b Chemical and Biological Engineering. $e degree granting institution. $3 3816516
720 1 $a Holewinski, Adam $e degree supervisor.
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