Index Catalog // ScholarsArchive@OSU

Oxidation Energies of Chromium and Tungsten Substituted Ni (111) Surfaces

Creator:: Roth, Anika
Abstract:: The corrosion and heat resistance properties of nickel alloys are hallmarks of their importance in infrastructure and industrial catalysis processes, but these properties are highly dependent on the chemical composition of the alloy surface. Density functional theory was used for analysis of surface oxidation of four combinations of chromium and...
Resource Type:: Honors College Thesis
Full Text:: the employed exchange correlation functional [35], studies which employ the Perdew-Burke-Ennzerhof

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

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:: keeps the valence electron wave functions orthogonal to the core states13. The PBE24 (Perdew, Burke

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:: calculations, and wrote the first draft of the manuscript. Charles T. Campbell and Líney Árnadóttir guided

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:: of a solid phase sample in contact with a gas phase at finite temperature(T), and pressure(p) where

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:: expressed as; 𝑘∇)𝑇 = 𝜌𝐶. /0 /1 1.1 where 𝐶., 𝜌, 𝑡 represents specific heat capacity

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:: . 𝑖ħ 𝜕 𝜕𝑡 𝜓(𝑟, 𝑡) = �̂�𝜓(𝑟, 𝑡

Solvent and Dispersion Effects on the Hydrodeoxygenation of Acetic Acid on a Pd(111) Model Surface

Creator:: Rebarchik, Michael A.
Abstract:: Increased dependence on fossil fuels and concerns of anthropogenic climate change have led to increased interest in alternative energy sources. Liquid fuels derived from renewable raw materials have gained attention in recent years due to their similarity to petroleum-based fuels. Biofuels derived through hydrodeoxygenation have been found to be one...
Resource Type:: Honors College Thesis
Full Text:: approxi- mation. One of the most common is the Perdew-Burke-Ernzerhof functional (PBE), named after its

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

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:: ) carbon dioxide (CO2); (s) carbon monoxide (CO); (t) hydroxyl (OH); (u) oxygen (O); (v) carbon (C); and

ScholarsArchive@OSU

Oxidation Energies of Chromium and Tungsten Substituted Ni (111) Surfaces

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

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

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

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

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

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

Solvent and Dispersion Effects on the Hydrodeoxygenation of Acetic Acid on a Pd(111) Model Surface

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

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

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