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...
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...
Cancer is currently the second leading cause of death in the United States and the sixth leading cause of death worldwide. Due to cancer’s variability in type, location, growth rates, and patient physiology, treatment models are based off of previous experimental and clinical work. This variability, however, can lead to...
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...
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...
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...
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...
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...