Transition metal catalysis, being critical to nearly all aspects of the modern industrial world, is the focus of a series of theoretical studies which seek to elucidate the fundamental and electronic origins of enhanced chemical activity and selectivity. The application of density functional theory on extended single metal and alloyed surfaces, supported single metal atoms, and gas phase cationic species illuminate various aspects of transition metal catalysis in a wide range of enviornments. Adsorption, reactivity, and other mechanistic details developed here suggest possible mechanisms used to aid interpretation of experimental results and guide developement of future catalysts.
Catalysis, Transition metals, Density functional theory
Level of Degree
Department of Chemistry and Chemical Biology
First Committee Member (Chair)
Second Committee Member
Third Committee Member
Johnson, Ryan. "Theoretical Studies of Transition Metal Catalysis." (2014). http://digitalrepository.unm.edu/chem_etds/38