DeNO_x and DeSO_x activity of rare-earth, transition-metal and mixed-metal oxides: systematic design of better catalysts through orbital-band interaction studies

Researchers at the Brookhaven national Laboratory have used Accelrys' density functional code (DFT) CASTEP to carry out a detailed study of the interaction of various pollutant molecules on the surfaces of rare-earth, transition-metal, and mixed-metal oxides, and to investigate how these interactions change as a function of surface defects and doping with different metals.

Stringent federal and environmental regulations have placed a high priority on developing catalysts to prevent N-, S-, and C-containing pollutants from entering the earth's atmosphere. Accelrys' quantum physics code CASTEP has been used to carry out a detailed study of the interaction of various pollutant molecules on the surfaces of rare-earth, transition-metal, and mixed-metal oxides, and to investigate how these interactions change as a function of surface defects and doping with different metals. The insight gained from these studies, augmented with sophisticated spectroscopy techniques is providing invaluable guidance in the design of new metal-oxide-based catalysts.

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