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Application of Spatially Resolved Kinetic Monte Carlo Simulations in Microkinetic Modelling of Heterogeneous Catalytic Reactions.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Application of Spatially Resolved Kinetic Monte Carlo Simulations in Microkinetic Modelling of Heterogeneous Catalytic Reactions./
Author:	Goswami, Anshuman.
Description:	1 online resource (270 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 84-10, Section: B.
Contained By:	Dissertations Abstracts International84-10B.
Subject:	Chemical engineering. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30248096click for full text (PQDT)
ISBN:	9798377644040

Application of Spatially Resolved Kinetic Monte Carlo Simulations in Microkinetic Modelling of Heterogeneous Catalytic Reactions.
Goswami, Anshuman.

Application of Spatially Resolved Kinetic Monte Carlo Simulations in Microkinetic Modelling of Heterogeneous Catalytic Reactions. - 1 online resource (270 pages)

Source: Dissertations Abstracts International, Volume: 84-10, Section: B.

Thesis (Ph.D.)--University of Notre Dame, 2023.

Includes bibliographical references

Microkinetic modelling occupies a central role in heterogeneous catalysis research by enabling a detailed mechanistic and kinetic understanding of catalytic reactions. While successful in elucidating multiple catalytic systems, microkinetic models are commonly constructed by assuming that all active sites are homogeneous and equivalent in reactivity. For systems where this assumption break down, spatially resolved kinetic Monte Carlo (kMC) methods can provide a robust portrayal of reaction kinetics.In this dissertation, I will describe the application of spatially resolved kMC methods in three distinct reaction systems. The first system pertains to reactions on catalytic surfaces, where interactions between proximal adsorbed reaction intermediates can affect potential energy landscapes (and ultimately kinetics) of elementary steps in which they participate. The second system relates to NOx Selective Catalytic Reduction (SCR) on Cu-exchanged Chabazite zeolites, where SCR-active, mobile and cationic Cu complexes are electrostatically tethered to anionic Al centres, influencing their ability to participate in the catalysis. The third system relates to non-steady microkinetic modelling of temperature programmed evolution of NH3 from plasma induced N, where temperature dependent surface hopping of reaction intermediates and reaction rate constants of surface reactions are explicitly incorporated through stochastic lattice-kMC methods.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9798377644040Subjects--Topical Terms:

560457
Chemical engineering.
Subjects--Index Terms:

Heterogeneous catalysisIndex Terms--Genre/Form:

542853
Electronic books.

Application of Spatially Resolved Kinetic Monte Carlo Simulations in Microkinetic Modelling of Heterogeneous Catalytic Reactions.
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500 $a Source: Dissertations Abstracts International, Volume: 84-10, Section: B.
500 $a Advisor: Schneider, William F.
502 $a Thesis (Ph.D.)--University of Notre Dame, 2023.
504 $a Includes bibliographical references
520 $a Microkinetic modelling occupies a central role in heterogeneous catalysis research by enabling a detailed mechanistic and kinetic understanding of catalytic reactions. While successful in elucidating multiple catalytic systems, microkinetic models are commonly constructed by assuming that all active sites are homogeneous and equivalent in reactivity. For systems where this assumption break down, spatially resolved kinetic Monte Carlo (kMC) methods can provide a robust portrayal of reaction kinetics.In this dissertation, I will describe the application of spatially resolved kMC methods in three distinct reaction systems. The first system pertains to reactions on catalytic surfaces, where interactions between proximal adsorbed reaction intermediates can affect potential energy landscapes (and ultimately kinetics) of elementary steps in which they participate. The second system relates to NOx Selective Catalytic Reduction (SCR) on Cu-exchanged Chabazite zeolites, where SCR-active, mobile and cationic Cu complexes are electrostatically tethered to anionic Al centres, influencing their ability to participate in the catalysis. The third system relates to non-steady microkinetic modelling of temperature programmed evolution of NH3 from plasma induced N, where temperature dependent surface hopping of reaction intermediates and reaction rate constants of surface reactions are explicitly incorporated through stochastic lattice-kMC methods.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2023
538 $a Mode of access: World Wide Web
650 4 $a Chemical engineering. $3 560457
650 4 $a Physics. $3 516296
650 4 $a Physical chemistry. $3 1981412
653 $a Heterogeneous catalysis
653 $a Microkinetic modelling
653 $a KMC methods
653 $a Catalytic reactions
653 $a Selective catalytic reduction
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710 2 $a University of Notre Dame. $b Chemical and Biomolecular Engineering. $3 3180477
773 0 $t Dissertations Abstracts International $g 84-10B.
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