OC73 First Principles Simulation of Intermediate Steps in Nitrate Reduction on Metal Catalysts

Friday, June 10, 2011: 10:20 AM
Cartier Ballroom (Detroit Marriott Hotel at the Renaissance Center )
Dorrell McCalman and William F. Schneider, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
Hydrogenation over a catalyst is one promising approach for reducing levels of nitrate in drinking water sources.  NO and N2O are important intermediates en route to the products N2 and NH3.  We use supercell density functional theory calculations to characterize steps in the catalytic transformation of these intermediates to products.

Extended Abstracts: