The NSF Chemical Catalysis Program supports the efforts of Professor Judith C. Yang to correlate experimental studies with first principles theoretical simulations in developing a fundamental understanding of the structure/chemical property relationship of a prototypical system based on platinum/gamma-alumina (Pt/gamma-Al2O3). Pt/gamma-Al2O3 is an important heterogeneous catalysts system used in oil refining, catalytic converters, and fuel cells. While much is known about the system, a significant gap exists between experiment and theory because commercially-available gamma-alumina is polycrystalline with ill-defined morphologies, crystallography and impurities. To bridge the gap, Yang's research group optimizes the oxidation conditions of single crystal nickel aluminum to produce reasonably flat, defect-free, single crystal gamma-Al2O3 films that are tens of nanometers thick (bulk-like). The characterization of size, morphologies, facets, dispersion and interfaces as well as electronic and chemical states under gas environments is accomplished by using the cutting-edge facilities at the Center for Functional Nanomaterials at Brookhaven National Laboratory. Direct comparison of the experimental data with theoretical modeling is accomplished through collaboration with Drs. Linlin Wang and Duane Johnson (Ames Laboratory and Iowa State University). This research project exposes graduate students to cutting edge research environments through combined university and national laboratory learning opportunities and collaborations. Undergraduates are also mentored in a team environment. Finally, Professor Yang serves and engages the local community via collaborations with the Pennsylvania Junior Academy of Science and the Materials Research Society.
