Index Catalog // ScholarsArchive@OSU

Theoretical Study of Solvent Effects in Heterogeneous Catalysis using Density Functional Theory

Creator:: Chukwu, Kingsley C.
Abstract:: Heterogeneous catalytic reactions in solvents are important for chemical processes like direct methanol fuels, biomass conversion to biofuels and electrochemical reduction of CO2 to fuels. Numerous experimental studies have shown that co-adsorbates and solvents affect the rate and selectivity of heterogeneous catalytic reaction, therefore fundamental understanding of how co-adsorbates and...
Resource Type:: Dissertation
Full Text:: Líney Árnadóttir Heterogeneous catalytic reactions in solvents are important for chemical processes

Surface composition age analysis of photo-oxidized polystyrene thin films by X-ray photoelectron spectroscopy

Creator:: Silva, Nicholas A.
Abstract:: Polystyrene thin film surfaces are commonly used to study the interactions of macromolecules, such as proteins, with surfaces. Polystyrene films oxidized in UV light become more hydrophilic, however these surfaces have a limited shelf life because they are reduced over time. Experiments were performed to determine the effect of radiation...
Resource Type:: Honors College Thesis
Full Text:: : ___________________________________________________ Líney Árnadóttir Polystyrene thin film surfaces are commonly used to study the

Predicting the Effect of Local Conditions on Metal-oxides: Pt/γ-Al₂O₃ Interface and Degradation of α-Cr₂O₃ Passive Film

Creator:: Oware Sarfo, Kofi
Abstract:: Metal-oxides are very important in industrial applications such as thermal barrier coatings, corrosion protection, and heterogeneous catalysis. The wide variety of applications for metal-oxides are derived from the array of properties of metal-oxides. It is, therefore, important to understand and predict the conditions of synthesis and operation to optimize the...
Resource Type:: Dissertation
Full Text:: : ______________________________________________________ Líney Árnadóttir Metal-oxides are very important in industrial applications such as

Surface Structure Sensitivity to Fuel Adsorption on Pt(111) and Pt(100) and Carbon-Oxygen Bond Breakage at the Anode of a Direct Dimethyl Ether Fuel Cell

Creator:: Schneider-Coppolino, Merissa
Abstract:: As conventional energy sources begin to deplete, the need for alternative, renewable energy becomes more necessary. Dimethyl ether (DME) fuel cells are a promising energy source that could fulfill these demands. Compared to well-known fuel cell fuels, such as methanol, DME has a low toxicity and high energy density. Experimental...
Resource Type:: Honors College Thesis
Full Text:: :_____________________________________________________ Líney Árnadóttir As conventional energy sources begin to deplete, the need for alternative

Density Functional Theory Study of the Reaction Mechanism of Chloride-induced Depassivation of α-Fe2O3

Creator:: Pang, Qin
Abstract:: Carbon steel, which contains mostly iron, has been widely used as reinforcement in reinforced concrete. In the alkaline environment in reinforced concrete, a thin iron oxide film, called the passive film, forms on the surface of the steel, which protects the surface from active corrosion. The exact atomic structure of...
Resource Type:: Dissertation
Full Text:: Abstract approved: ______________________________________________________ Líney Árnadóttir Carbon

Analyzing the Kinetics and Thermodynamics of Surface Reactions using Density Functional Theory

Creator:: Sprowl, Lynza H.
Abstract:: The interactions of chemical species with a solid surface play a role in many everyday applications such as heterogeneous catalysis, corrosion, and degradation reactions. Understanding the reaction kinetics and thermodynamics via rate constants and equilibrium constants, which require knowledge of the adsorbed species’ entropy, is essential for tuning these surface...
Resource Type:: Dissertation
Full Text:: dissertation is a product of all you have taught me and pushed me to learn. Thank you Líney Árnadóttir for

Density Function Theory Study of CO2 Dissociation on Ni and Ni Based Alloy Surface

Creator:: Zhao, Weinan
Abstract:: The corrosion and degradation of Ni and its alloys in supercritical carbon dioxide (Sc-CO2) is an emerging issue for material selection and implementation of Sc-CO2 thermal cycles in industry. In this study, we apply density functional theory (DFT) to study the initial steps of carburization of the Ni (111) surface...
Resource Type:: Masters Thesis
Full Text:: :_____________________________________________________ Líney Árnadóttir Abstract: The corrosion and degradation of Ni and its alloys in

Density Functional Theory Investigation of CH Coupling and CH Hydrogenation Reactions on Different Cobalt Surface Facets and Fischer-Tropsch Temperature Swing Reactor Optimization

Creator:: Petersen, Dennis F.
Abstract:: Fischer-Tropsh Synthesis is a chemical process that converts CO and H₂ (syngas) into long stable hydrocarbon chains to use as fuel. This process suffers from large product distribution that requires expensive post processing. In this study, the reaction mechanism of hydrocarbon chain growth on Co is investigated on different surface...
Resource Type:: Masters Thesis
Full Text:: : ______________________________________________________ Líney Árnadóttir Abstract: Fischer-Tropsh Synthesis is a chemical process that converts CO

Point Defects and Impurities Adapted Phonon Thermal Properties of Zirconium Diboride: It's Influence on Thermal Conductivity, Thermal Expansion and Specific Heat

Creator:: Ighere, Jude Ogheneyoreme
Abstract:: The study outlined in this dissertation elucidate the thermal and structural properties of ZrB2 based ceramics as choice materials for high temperature applications. Thermal properties were investigated to improve understanding on aspects that are affected by point defects and impurities at nanoscale and electron level using a combination of lattice...
Resource Type:: Dissertation
Full Text:: willingness to teach and explain concepts to your students. To my co-advisor, Professor Liney Arnadottir

Computing Wavefunctions of Silicon Donor Qubits with Density Functional Theory

Creator:: Almulla, Yousif Waleed
Abstract:: Silicon based quantum computing is an attractive approach to large-scale quantum computation due to the significant success of the modern semiconductor fabrication industry. Despite many advances in silicon quantum computing since its inception in 1998, there remains no software for efficiently designing candidate silicon quantum computing devices. Such a development...
Resource Type:: Honors College Thesis
Full Text:: Member, representing Physics Liney Árnadóttir, Committee Member, representing Chemical, Biological, and

ScholarsArchive@OSU

Theoretical Study of Solvent Effects in Heterogeneous Catalysis using Density Functional Theory

Surface composition age analysis of photo-oxidized polystyrene thin films by X-ray photoelectron spectroscopy

Predicting the Effect of Local Conditions on Metal-oxides: Pt/γ-Al₂O₃ Interface and Degradation of α-Cr₂O₃ Passive Film

Surface Structure Sensitivity to Fuel Adsorption on Pt(111) and Pt(100) and Carbon-Oxygen Bond Breakage at the Anode of a Direct Dimethyl Ether Fuel Cell

Density Functional Theory Study of the Reaction Mechanism of Chloride-induced Depassivation of α-Fe2O3

Analyzing the Kinetics and Thermodynamics of Surface Reactions using Density Functional Theory

Density Function Theory Study of CO2 Dissociation on Ni and Ni Based Alloy Surface

Density Functional Theory Investigation of CH Coupling and CH Hydrogenation Reactions on Different Cobalt Surface Facets and Fischer-Tropsch Temperature Swing Reactor Optimization

Point Defects and Impurities Adapted Phonon Thermal Properties of Zirconium Diboride: It's Influence on Thermal Conductivity, Thermal Expansion and Specific Heat

Computing Wavefunctions of Silicon Donor Qubits with Density Functional Theory

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