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...
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...
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...
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 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...
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...
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...