eTD Explore

Open Access

Author:: Guo, Jiahua
Title:: Ab initio study of surface chemistry for fuel processing: adsorptive desulfurization and carbon resistant steam reforming
Graduate Program:: Energy and Geo-Environmental Engineering
Keywords:: Adsorptive desulfurization
steam reforming
DFT
TiO2
CeO2
fuel processing
File:: Download Guo_JH_PhD_dissertation.pdf
Committee Members:: Chunshan Song, Dissertation Advisor/Co-Advisor
Chunshan Song, Committee Chair/Co-Chair
Michael John Janik, Committee Chair/Co-Chair
Harold Harris Schobert, Committee Member
Xiaoliang Ma, Committee Member
Mark Maroncelli, Committee Member

Open Access

Author:: Indrakanti, Venkata Pradeep
Title:: PHOTOINDUCED ACTIVATION OF CO2 ON TiO2 SURFACES: QUANTUM CHEMICAL MODELING OF GROUND AND EXCITED STATES, AND IN SITU EPR STUDIES
Graduate Program:: Energy and Geo-Environmental Engineering
Keywords:: quantum calculations
DFT
CO2 activation
photocatalytic reduction of CO2
anatase
TiO2
CO2 utilization
File:: Download Pradeep_Thesis_Vita.pdf
Committee Members:: Harold Harris Schobert, Dissertation Advisor/Co-Advisor
Harold Harris Schobert, Committee Chair/Co-Chair
James David Kubicki, Committee Chair/Co-Chair
Chunshan Song, Committee Member
Kwadwo Osseo Asare, Committee Member
Adrianus C Van Duin, Committee Member

Open Access

Author:: Watts, Heath Donald
Title:: Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose
Graduate Program:: Geosciences
Keywords:: lignin
DFT
density functional theory
GIAO
NMR
coniferyl alcohol
biofuels
File:: Download HWatts_dissertation_complete.pdf
Committee Members:: James David Kubicki, Dissertation Advisor/Co-Advisor
Katherine Haines Freeman, Committee Member
Jennifer Macalady, Committee Member
Ming Tien, Committee Member

Open Access

Author:: Chia, Cheng Ing
Title:: Geometrically constrained nanoscale materials
Graduate Program:: Physics
Keywords:: DFT
graphene
topological frustration
nanoribbon
File:: Download CIChia-Dissertation.pdf
Committee Members:: Vincent Henry Crespi, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Member
Jun Zhu, Committee Member
Thomas E Mallouk, Committee Member

Open Access

Author:: Suarez, Alejandro M
Title:: Theory and Simulation of Atomic Hydrogen, Fluorine, and Oxygen on Graphene
Graduate Program:: Physics
Keywords:: graphene
adsorption
surface science
density functional theory
DFT
graphane
fluorographene
graphene oxide
File:: Download AMSuarez_Thesis_2012_v22_FINAL.pdf
Committee Members:: Jorge Osvaldo Sofo, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Jun Zhu, Committee Member
Milton Walter Cole, Committee Member
Srinivas A Tadigadapa, Committee Member

Open Access

Author:: Lee, Kyungtae
Title:: Sulfur tolerance enhancement of steam reforming by binary metal catalysts
Graduate Program:: Chemical Engineering
Keywords:: steam reforming
bimetallic catalysts
DFT
sulfur poisoning
Rh-Ni binary metals
BEP relationships
File:: Download Thesis_Kyungtae.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Robert Martin Rioux Jr., Committee Member
Enrique Daniel Gomez, Committee Member
Chunshan Song, Committee Member

Open Access

Author:: Senftle, Thomas Patrick
Title:: Development of Multi-scale Computational Methods for Modeling Phase Formation in Pd-Based Catalysts
Graduate Program:: Chemical Engineering
Keywords:: Catalysis
DFT
ReaxFF
Palladium
Ceria
File:: Download Senftle_Dissertation_Final.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Chair/Co-Chair
Robert Martin Rioux Jr., Committee Member
Scott Thomas Milner, Committee Member

Open Access

Author:: Moore, Justin Edward
Title:: Describing the Electronic Structure of Molecules on Metal Surfaces
Graduate Program:: Chemistry
Keywords:: Electronic Structure
DFT
SERS
LC Functionals
Orbital Renormalization
QMR
File:: Download JustinMoore-PSUThesis.pdf
Committee Members:: Lasse Jensen, Dissertation Advisor/Co-Advisor
Lasse Jensen, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Benjamin James Lear, Committee Member
Gerald Knizia, Committee Member

Open Access

Author:: Zhou, Bicheng
Title:: A computational study of the effects of alloying elements on the thermodynamic and diffusion properties of Mg alloys
Graduate Program:: Materials Science and Engineering
Keywords:: Mg alloys
thermodynamics
diffusion
thermodynamic modeling
CALPHAD
first-principles calculations
DFT
kinetics
File:: Download Bi-Cheng_Zhou-Dissertation.pdf
Committee Members:: Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Member
Jorge Osvaldo Sofo, Committee Member
Tarasankar Debroy, Committee Member

Open Access

Author:: Aditya, Piali Mitil
Title:: Direct fluorination of graphene: A theoretical and computational study of its formation and of the resulting magnetic and electronic properties
Graduate Program:: Physics
Keywords:: graphene
fluorine
DFT
spin
magnetic moment
adatom
adsorption
File:: Download PialiMAditya-Dissertation.pdf
Committee Members:: Jorge Osvaldo Sofo, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Renee Denise Diehl, Committee Member
Mauricio Terrones Maldonado, Committee Member

Search