Theoretical modeling of zeolite catalysis: Nitrogen oxide catalysis over metal-exchanged zeolites

Environmental catalysis is projected to grow faster than any other segment of the catalyst market in the next 20 years [1]. This growth will come both from traditional areas, such as emissions treatment, and from new areas that range from the automotive industry to pharmaceuticals. To sustain this growth and to meet more stringent environmental demands, researchers will require ever-increasing control and understanding of catalytic materials and processes at the molecular level. Computational modeling will play a major role in meeting these goals. In conjunction with improved methods for catalyst synthesis and characterization, modeling holds the potential one day to permit the design of catalysts with enhanced activity and selectivity while promoting environmentally sound chemical processes.