Research Interests of Jerry L. Whitten

Pt(111) embedded cluster

Fundamental studies of surface and interfacial phenomena are important to the understanding of the properties of materials and of catalytic processes. The major focus of our research program is the development and application of theoretical methods to determine the structure and reactivity of molecules adsorbed on solid surfaces with emphasis on electronic materials and heterogeneous catalysis. The structure of adsorbed molecules, dissociative chemisorption and surface reactions of coadsorbed species on metals and semiconductor surfaces are treated using first-principles theory. A new focus of our research is the photoemission of electrons from metals and oxides followed by electron attachment to adsorbed species or to molecules in aqueous solution near the interface with the solid. Current projects supported by the U.S. Department of Energy involve dissociation of water after electron attachment.

Applications to catalytic systems include the adsorption and reaction of hydrocarbons, water, ammonia and other species on transition metal surfaces. Other projects involve bond activation of alkanes, H transfer reactions on transition metals and photoinduced processes at metal and oxide surfaces. Theoretical methods have been extended to treat heavy atom systems in which relativistic effects are important such as photochemical reactions on platinum surfaces. Collaborative research on semiconductor materials include mechanistic investigations of chemical vapor deposition on silicon and carbon surfaces, surface etching reactions, and effects of impurities in semiconductors. Molecular studies include the application of configuration interaction methods to the description of electronic spectra and properties of ground and excited electronic states, and the analysis of bonding and structural concepts.

Part of our research program is devoted to theoretical work to improve the formalism and computer techniques required to treat complex electronic systems. Our group is active in both of these areas and in supercomputer and workstation applications.