OREGON STATE UNIVERSITY
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Collaborations between Idaho national laboratory, ForgeNano, UOP-Honeywell and OSU to study propane dehydrogenation on modified Pt catalysts (DOE-EERE)
Collaboration with Prof. Kost Coulas to study Nanoparticle- support interactions and how they can be altered to hence selectivity of the Fischer Trposch reaction. (NSF)
Collaborations with the computational and experimental scientists at PNNL to student surface structure and mechanims of catalytic reaction on oxdie surface.
A combined experimental and theoretical study of urea oxidation over NiOOH electrocatalyst in collaboration with Prof. Eric M. Stuve at University of Washington and Prof. R. Kramer Campen’s group at the University of Duisberg-Essen in Germany (NSF 2054933)
A combined experimental and theoretical study of solvent effects in heterogeneous catalysis. This project combines ambient pressure XPS experiments and DFT calculations of acetic acid and ethanol decomposition on Pd(111) in the presence of different solvent molecules. (NSF 166528)
Evaluation of the corrosion resistance of dual-phase stainless steels in water environment combining experimental corrosion and aging studies as well as molecular modeling of the corrosion processes. The experimental and computational findings will be combined into a kinetic model and implemented into the MARMOT framework. In collaboration with J. Tucker, O.B. Isgor and INL. (DOE-NEUP DE-NE0008668)
Corrosion is an electrochemical surface/interface process in which iron is oxidized. In highly alkaline environment, such as in concrete, iron is covered with a protective layer which slows down the oxidation process. Various deteriorative processes such as carbonation and chloride ingress can break down that protective layer. In collaboration with experimentalist in civil engineering (Burkan Isgor) we combine electrochemical experiments, surface analysis and theoretical calculations to better understand the nature of the protective layer and the fundamental processes leading to a break down of the protective layer. (NSF 1435417)
A combined experimental and theoretical study of material performance and degradation processes of various alloys for supercritical carbon dioxide technology. Density Functional Theory calculation are used to provide detailed insight into the mechanisms of corrosion and the role of individual alloying components and compared to fundamental experiments on model alloys and continuum scale modeling. The experimental are preformed in two different laboratories to verify their reproducibility. In collaboration with J. Tucker. (DOE-NEUP DE-NE0008424)
Quantum mechanical calculations such as Density functional theory often rely on harmonic transition state theory approaches when calculating rate constants for surface reactions. Recent experimental data has shown that these common approximations greatly underestimate the entropies of adsorbed molecules. A common approach, using harmonic transition state theory, used the reactant and transition state energies of the adsorbate and assumes that each adsorbate is a localized oscillator with only vibrational modes. The normal modes for both the adsorbate and the saddle point can be determine by using finite differences to calculate an Hessian matrix. This approach give reasonable agreement with experimentally determine normal modes of higher frequencies, but often has large error at very low frequencies but these lower frequencies dominate the prefactor. In collaboration with C.T. Campbell at University of Washington we are developing a general theory to better determine the adsorbate entropies and reaction/desorption prefactors. (ACS-PRF)
A combined TEM and DFT studies of metal/alumina interfaces of embedded nanoparticles to determine the atomisit structure and chemical interactions at the inferface between different transistion alumina's and catalytically active metal nanoparticles. In collaboration with M. Santala. (NSF 1610507)
The Fischer-Tropsch process is currently one of most widely used chemical process to convert gas to synthetic fuel but it suffers from large product distribution leading to expensive separation and post processing to produce high quality transportation fuel. Traditional Fischer-Tropsch uses CO and H2 from oil refineries as reactants but can also be combined with CO2and CH4 utilization as carbon source. Using Microkinetic modeling and the degree of rate control method for the complex Fishcer-Tropsch process we will determine the most important steps in the reaction process for different optimization goals. Using DFT calculations we can suggest different catalyst combinations and structures to optimize these limiting steps. This project is in collaboration with Goran Jovanovic, Alex Yokochi and colleagues in Thailand. (PTT)
Increased CO2 production in the world has sparked a worldwide interest in finding more effective ways for CO2 utilization and catalytic conversion of CO2 into more reactive intermediates is highly desirable. More reactive intermediates such as formate (HCOO), formed by hydrogenation of CO2, can then be further reacted into larger hydrocarbons and liquid fuels. When designing a catalyst the chose of catalyst, usually a noble metal, is critical but many other variables such as surface structure, support, alloying effects and co-adsorbates also have to be considered. Exploring the numerous possibilities experimentally requires expensive and often hazardous chemicals and is very time consuming. Using computational method we can investigate the energetics and feasibility of CO2 activation and hydrogenation on different surfaces, alloys, surface structures and under different conditions in timely fashion without expensive chemicals.
