Physical Sciences and Mathematics Commons^™

Role Of Defect Type In Optimizing Photoelectrochemical Hydrogen Production Catalysts, Mohamed Mahrous

Theses and Dissertations

The search for new energy sources has become a global challenge due to the increasing demand for energy and the negative impact of traditional energy sources on the environment. The photoelectrochemical water splitting has emerged as a promising alternative source for producing hydrogen, which can be used as a clean fuel. However, it is necessary to tailor the properties of the light-active material that will be used to absorb sunlight and split water. This research project aimed at providing detailed insights into the effect of varying the type and concentration of defects on the optical and electronic properties of diamond …

Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath

LSU Doctoral Dissertations

The mechanisms of ambient-temperature reactions of heteroatomic compounds catalyzed by ceria (CeO₂), an archetypical reducible oxide, for enzyme mimetics, environmental protection, and chemical synthesis are investigated in this dissertation using theoretical methods. CeO₂ is modeled with thermodynamically stable low-index surfaces exposed by commonly studied ceria thin films and nano particles. To understand phosphatase-like dephosphorylation activity, stable adsorption states and surface reactions of model phosphates are examined. Binding of the central P-atom to surface lattice oxygen (O_latt) supplemented by phosphoryl O-Ce interaction is the only stable adsorption state for the un-dissociated molecule. Deprotonation of phosphate monoesters, …

Effects Of Vacancies And Electron Temperature On The Electron Phonon Coupling In Cubic Silicon Carbide And Their Connection To The Inelastic Thermal Spike, Salah Al-Smairat

Doctoral Dissertations

“The electron-phonon interaction is an important interaction in many solids as it influences transport phenomena and related quantities such as the electrical and thermal conductivities, especially in nuclear and space applications. The importance of the electron-phonon interaction in primary damage production in 3C-SiC is the subject of this research.

The electron-phonon coupling factor was calculated using a hybrid Density Functional Perturbation Theory - Classical Electron Gas model. The coupling factor was calculated as a function of electron temperature in pristine and defective 3C-SiC, and relaxed defective cells. The electron-phonon coupling is found to depend strongly on the electronic temperature and …

Recovery Of Phosphorus From Florida Phosphatic Waste Clay, Amir Eskanlou

Graduate Theses, Dissertations, and Problem Reports

This MS thesis examines the recovery of phosphorus (P) from Florida waste clay (WC). A comprehensive literature review revealed that: (i)-The most important values being lost to WC are P and rare earth elements (REEs). For the recovery of these values from WC, two crucial attempts are the removal of extremely fine-sized clays, followed by the recovery of phosphate content, which can pave the path for the recovery of REEs; (ii)-Any scientific/ technological solution should, at the same time, be economically and environmentally attractive to the industry. As such, moving from mostly chemical separation processes to the primarily physical/ physicochemical …

First-Principles Studies Of Anion Engineering In Functional Ceramics, Steven Timothy Hartman

McKelvey School of Engineering Theses & Dissertations

Ceramic materials display a wide variety of valuable properties, such as ferroelectricity, superconductivity, and magnetic ordering, due to the partially covalent bonds which connect the cations and anions. While many breakthroughs have been made by mixing multiple cations on a sublattice, the equivalent mixed-anion ceramics have not received nearly as much attention, despite the key role the anion plays in the materials’ properties. There is great potential for functional ceramics design using anion engineering, which aims to tune the materials properties by adding and removing different types of anions in existing classes of ceramic materials. In this dissertation, I present …

Magnetism In Γ-Fesi2 Nanostructures: A First Principles Study, Sahil Dhoka

Dissertations, Master's Theses and Master's Reports

First-principles calculations are performed on γ-FeSi₂ nanostructures grown on Si (111) and (001) substrate. An attempt to explain the origin of emergent magnetic properties of the metastable gamma phase of iron di-silicide (γ-FeSi₂) is made, which show ferromagnetic behavior on nanoscale, unlike its possible bulk form. Many papers try to explain this magnetism from factors like bulk, epitaxial strain, interface, surface, edges, and corners but doesn’t provide an analytical study for these explanations. Density functional theory is used to analyze the magnetic effects of these factors. The results for the epitaxial structures show no magnetic behavior for …

Computational Studies On Perovskite-Metallofullerene Interface And Magnetic Properties Of Mn-Based Mixed Olivines, Bethuel Omutiti Khamala

Open Access Theses & Dissertations

Methyl ammonium lead halide (MAPbX3) perovskite based solar cells have recently emerged as promising class of materials for photovoltaic applications with efficiencies reaching over 22%. Designing interfaces with strong binding is vital to developing efficient, high-performing solar cells. Fullerene-based materials are widely employed as efficient electron acceptors and can serve as electron transporting layer in perovskite based solar cells. We have studied interfaces of methyl ammonium lead iodide MAPbI3 with Sc3N@C80 fullerene and Sc3N@C80PCBM fullerene derivate within the density functional formalism. Different surface terminations and orientations of the methyl ammonium are examined for binding of the fullerene layer. Our calculated …

Quasi-Particle Band Structure And Excitonic Effects In One-Dimensional Atomic Chains, Eesha Sanjay Andharia

Graduate Theses and Dissertations

The high exciton binding energy in one dimensional (1D) nano-structures makes them prominent for optoelectronic device applications, making it relevant to theoretically investigate their electronic and optical properties. Many-body effects that are not captured by the conventional density functional theory (DFT) have a huge impact in such selenium and tellurium single helical atomic chains. This work goes one step beyond DFT to include the electron self-energy effects within the GW approximation to obtain a corrected quasi-particle electronic structure. Further, the Bethe-Salpeter equation was solved to obtain the absorption spectrum and to capture excitonic effects. Results were obtained using the Hyberstein-Louie …

Computational Discovery Of Energetic Polynitrogen Compounds At High Pressure, Brad A. Steele

USF Tampa Graduate Theses and Dissertations

High-nitrogen-content energetic compounds containing multiple N-N bonds are an attractive alternative towards developing new generation of environmentally friendly, and more powerful energetic materials. High-N content translates into much higher heat of formation resulting in much larger energy output, detonation pressure and velocity upon conversion to large amounts of non-toxic, strongly bonded N2 gas. This thesis describes recent advances in the computational discovery of group-I alkali and hydrogen polynitrogen materials at high pressures using powerful first-principles evolutionary crystal structure prediction methods. This is highlighted by the discovery of a new family of materials that consist of long-sought after all-nitrogen N􀀀 5 …

Computational Studies Of Structure–Function Relationships Of Supported And Unsupported Metal Nanoclusters, Hongbo Shi

Doctoral Dissertations

Fuel cells have been demonstrated to be promising power generation devices to address the current global energy and environmental challenges. One of the many barriers to commercialization is the cost of precious catalysts needed to achieve sufficient power output. Platinum-based materials play an important role as electrocatalysts in energy conversion technologies. In order to improve catalytic efficiency and facilitate rational design and development of new catalysts, structure–function relationships that underpin catalytic activity must be understood at a fundamental level. First, we present a systematic analysis of CO adsorption on Pt nanoclusters in the 0.2-1.5 nm size range with the aim …

First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel

Legacy Theses & Dissertations (2009 - 2024)

TiO₂ is a semiconducting material that has been used extensively in many industrial applications, and recently has become a candidate for photocatalytic water splitting, fuel cell anode support materials, sensors, and other novel nanodevices. The interface of TiO2 with water, historically well-studied but still poorly understood, presents a ubiquitous environmental challenge towards the ultimate practical usefulness of these technologies. Ground-state density functional theory (DFT) calculations studying the characteristics of molecular adsorption on model surfaces have been studied for decades, showing constant improvement in the description of the energetics and electronic structure at interfaces. These simulations are invaluable in the …

Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado

Open Access Theses & Dissertations

Density Functional Theory (DFT) is a powerful tool that can be used to model various systems in materials science. Our research applies DFT to two problems of interest. First, an organic/inorganic complex dye system known as a Mayan pigment is modeled to determine chemical binding sites, verifying each model with physical data such as UV/Vis spectra. Preliminary studies on palygorskite-based mayan pigments (mayacrom blue, mayacrom purple) show excellent agreement with experimental studies when using a dimer dye geometry binding with tetrahedrally-coordinated aluminum impurity sites in palygorksite. This approach is applied to a sepiolite-based organic/inorganic dye system using thioindigo attached to …

Synthesis, Field Emission And Associated Degradation Mechanisms Of Tapered Zno Nanorods, Gregory M. Wrobel Mr.

Master's Theses

Equation 1..... 4

Equation 2..... 4

Equation 3..... 6

Equation 4..... 7

Equation 5..... 9

Equation 6..... 10

Equation 7..... 11

Equation 8..... 12

Equation 9..... 14

Equation 10..... 40

Equation 11..... 51

Synthesis, Field Emission and Associated Degradation Mechanisms of Tapered ZnO Nanorods

Gregory Michael Wrobel, M.S.

University of Connecticut, 2011

Modern development of field emitter arrays (FEA) has been made possible, partly thanks to the synthesis and development of one-dimensional (1D) nanostructures. High aspect ratio 1D nanostructures effectively amplify the electric field at the emitter tips, allowing electrons to be extracted at relatively low electric field. An inexpensive …