Required AvailabilityThe End of Time
Course Credit?Yes - CH396:398
The control of chemical transformation via catalysis is both an exceptional intellectual challenge and critically important to the Nation. Catalysis is central to energy production and utilization, to chemical manufacturing, to the minimization of environmental impact, and it has been arguably the single most important agent for sustainable development in the developing world. The revolutions in nanotechnology and high performance computing provide unprecedented new opportunities to elucidate the fundamental principles governing the control of chemical transformation by catalysts. Indeed, the coupling of theory, modeling and simulation with experiment will provide the most profound insights into catalyst behavior and thus enable the design of new, more effective catalysts. Advanced computational electronic structure methods in combination with transition state theory will be used to calculate the geometries, vibrational frequencies, energetics, excited state properties, and rate constants for reactions on transition metal oxide clusters and surfaces. In addition, we will calculate the electron affinities, ionization potentials, proton affinities, and fluoride affinities for Lewis acidities for a variety of catalysts.
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