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Author:

Tran, Hoang

Title:

Electrocatalysis at the Electrode/Electrolyte Interface: a Multiscale Molecular Model

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Electrocatalysis
Molecular modeling
DFT
Molecular dynamics

File:

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Committee Members:

Robert Rioux, Major Field Member
Scott Milner, Co-Chair & Dissertation Advisor
Ismaila Dabo, Outside Unit & Field Member
Michael Janik, Co-Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies

Author:

Kim, Junseok

Title:

The role of halides in the anisotropic growth of fcc nanocrystals

Graduate Program:

Chemical Engineering (PHD)

Keywords:

fcc nanocrystals
anisotropic growth
density functional theory (DFT)
multi-scale theory
halide
solution-phase

File:

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Committee Members:

Kristen Fichthorn, Chair & Dissertation Advisor
Lasse Jensen, Outside Unit & Field Member
Michael Janik, Major Field Member
Adri van Duin, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies

Author:

Mu, Yanyu

Title:

Solvent Effects on Acid-Base Interactions in Zeolites

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Solvent effects
zeolite catalysis

File:

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Committee Members:

Xueyi Zhang, Major Field Member
Robert Rioux, Chair & Dissertation Advisor
Michael Janik, Major Field Member
Seong H. Kim, Professor in Charge/Director of Graduate Studies
Stephen Chmely, Outside Unit & Field Member

Author:

Agrawal, Naveen

Title:

DECONSTRUCTING THE COMPLEXITY OF INTERFACIAL ELECTROCATALYSIS

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Computational Catalysis
Electrochemistry
Electric Double Layer

File:

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Committee Members:

Robert Rioux, Major Field Member
Scott Milner, Major Field Member
Ismaila Dabo, Outside Unit, Field & Minor Member
Michael Janik, Chair & Dissertation Advisor
Seong H. Kim, Program Head/Chair

Author:

Xie, Tianze

Title:

Design of selective palladium-based catalyst for direct synthesis of hydrogen peroxide

Graduate Program:

Chemical Engineering (PHD)

Keywords:

H2O2 direct synthesis
Pd carbide
H2O2 decomposition
Catalyst optimization
carbonization treatment
Kinetics

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Committee Members:

Phillip Savage, Major Field Member
Seong H. Kim, Professor in Charge/Director of Graduate Studies
Robert Rioux, Dissertation Advisor
James Hodges, Outside Unit & Field Member
Michael Janik, Chair of Committee

Author:

Hu, Jeremy

Title:

Selective hydrogenation on anatase TiO2-supported single atom catalysts

Graduate Program:

Chemical Engineering (PHD)

Keywords:

heterogeneous catalysis
density functional theory
hydrogenation
single atom catalysts
metal oxides
titania

File:

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Committee Members:

Robert Rioux, Professor in Charge/Director of Graduate Studies
Robert Rioux, Major Field Member
Kristen Fichthorn, Minor Field Member
Lasse Jensen, Outside Unit & Field Member
Konstantinos Alexopoulos, Co-Chair & Dissertation Advisor
Michael Janik, Co-Chair & Dissertation Advisor

Author:

Agarwala, Puja

Title:

Atomistic simulations to predict semiconducting polymer blend morphology effect on charge transport

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Semiconducting polymer
Molecular Dynamics
Charge transport
Donor acceptor interface
Coarse-graining
Flory Huggins χ parameter
Electronic coupling
Scattering
Organic photovoltaic
Non-fullerene acceptor
Conjugated polymer

File:

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Committee Members:

Robert Rioux, Professor in Charge/Director of Graduate Studies
Enrique Gomez, Co-Chair & Dissertation Advisor
Scott Milner, Co-Chair & Dissertation Advisor
Michael Janik, Major Field Member
John Asbury, Outside Unit Member
Ismaila Dabo, Outside Field Member