Search

Start Over Degree B S Keyword DFT Keyword DFT

2. Mechanistic Analysis of the Selective Hydrogenation of Acetylene Over NiZn Surface

open_access
Open Access
Author:
Held, Jacob T
Title:
Mechanistic Analysis of the Selective Hydrogenation of Acetylene Over NiZn Surface
Area of Honors:
Chemical Engineering
Keywords:
DFT
catalysis
NiZn
Hydrogenation
ethylene
polyethylene
acetylene
File:
Download Held_Jacob_SelectiveHydrogenationofAcetylene.pdf
Thesis Supervisors:
Dr. Michael John Janik, Thesis Supervisor
Dr. Michael John Janik, Thesis Honors Advisor
Robert Martin Rioux Jr., Faculty Reader

5. A first-principles study of graphene and its derivatives as supercapacitor electrodes

open_access
Open Access
Author:
Chichester-constable, Alexander James
Title:
A first-principles study of graphene and its derivatives as supercapacitor electrodes
Area of Honors:
Materials Science and Engineering
Keywords:
density functional theory
DFT
SCCS
self-consistent continuum solvation model
implicit solvation
supercapacitor
graphene
File:
Download Alex_Constable_Senior_Thesis.pdf
Thesis Supervisors:
Ismaila Dabo, Thesis Supervisor
Dr. Robert Allen Kimel, Thesis Honors Advisor

6. Trends in single transition metal atom/oxide support interactions from density functional theory

open_access
Open Access
Author:
O'Connor, Nolan J
Title:
Trends in single transition metal atom/oxide support interactions from density functional theory
Area of Honors:
Chemical Engineering
Keywords:
DFT
Metal Oxide
Single atom catalyst
catalysis
File:
Download Thesis_final_O_Connor.pdf
Thesis Supervisors:
Dr. Michael John Janik, Thesis Supervisor
Dr. Michael John Janik, Thesis Honors Advisor
Robert Martin Rioux Jr., Faculty Reader

8. An Exploration of Nitrogen Adsorption and Subsequent Reduction on Nickel-Hydroxide Catalysts Using Density Functional Theory

open_access
Open Access
Author:
Egan, Nicholas Joseph
Title:
An Exploration of Nitrogen Adsorption and Subsequent Reduction on Nickel-Hydroxide Catalysts Using Density Functional Theory
Area of Honors:
Chemical Engineering
Keywords:
DFT
Catalysis
Nickel
Ammonia
Nitrogen
Reactions
Energy
Electrochemistry
File:
Download Nicholas_Egan_final.pdf
Thesis Supervisors:
Dr. Michael John Janik, Thesis Supervisor
Dr. Enrique Daniel Gomez, Thesis Honors Advisor

10. Investigating the Surface Chemistry of Hydrogenation Reactions on Supported Metal Catalysts

open_access
Open Access
Author:
Ingalls, Megan
Title:
Investigating the Surface Chemistry of Hydrogenation Reactions on Supported Metal Catalysts
Area of Honors:
Chemical Engineering
Keywords:
Self-Assembled Monolayer
Single Atom Catalyst
Hydrogenation
Catalysis
DFT
File:
Download INGALLS_MEGAN_AN_EXPERIMENTAL_AND_COMPUTATIONAL_STUDY_OF_HYDROGENATION.pdf
Thesis Supervisors:
Dr. Michael John Janik, Thesis Supervisor
Darrell Velegol, Faculty Reader
Dr. Michael John Janik, Thesis Honors Advisor

12. First Principles Kinetic Modeling and Reactor Simulations for the Efficient Utilization of Stranded Methane Resources

open_access
Open Access
Author:
Rys, Ethan
Title:
First Principles Kinetic Modeling and Reactor Simulations for the Efficient Utilization of Stranded Methane Resources
Area of Honors:
Chemical Engineering
Keywords:
platinum
DFT
computational chemistry
VASP
non-oxidative methane coupling
catalysis
File:
Download Rys_Thesis.pdf
Thesis Supervisors:
Konstantinos Alexopoulos, Thesis Supervisor
Themis Matsoukas, Thesis Honors Advisor