ENVR 173 |
| A practically useful catalyst for removing nitrate and NDMA from drinking water must satisfy a number of criteria, from high activity and selectivity to desired products, to robustness against interference and poisoning, to low cost and high durability. The ability to rationally design-in these characteristics can be greatly enhanced by reliable molecular-level models of catalyst function. In this work, we use density functional theory (DFT) simulations and supercell models to examine key molecular steps in the catalytic hydrogenation of nitrate and NDMA at Ni and Pd metal surfaces. We consider the nature and vibrational spectroscopy of NDMA and key fragmentation and hydrogenation intermediates, including NOx and amine functionalities. The implications for both catalyst activity and selectivity are discussed. |
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Advances in Abiotic Transformation Processes for Micropollutants in Drinking Water and for Sourcewater Protection
8:30 AM-12:10 PM, Wednesday, April 9, 2008 Morial Convention Center -- Rm. 237, Oral
Division of Environmental Chemistry |