Platinum and palladium surfaces are utilized as catalytic surfaces in the chemical industry. Understanding how hydrogen atoms interact with the metal surfaces will allow for further advancement in this area. Specifically, the interaction of hydrogen on the surface and subsurface of these metals was investigated using density functional theory calculations...
Our society today is heavily dependent on fossil fuels such as coal and oil. However, growing environmental concerns and future fossil fuel supplies have led to interests in alternative fuels. Dimethyl Ether (DME) is an inexpensive, clean-burning, non-toxic, and potentially renewable fuel, making it a suitable choice as an alternative...
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...
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...
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...
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...
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...
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...
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...
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...