POWRE: The Catalytic Role of Transition Metals in Zeolites as Probed by EPR Spectroscopy

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CTS-9973431Sarah C. LarsenUniversity of Iowa POWRE: The Catalytic Role of Transition Metals in Zeolites as Probed by EPR SpectroscopyABSTRACTProfessor Sara Larsen will focus this POWRE grant on the development of computational chemistry methods to study the effect of metal-zeolite structure on the Electron Paramagnetic Resonance spectroscopy parameters. In particular, the g and A tensors in copper model complexes and copper-exchanged zeolites will be calculated using the Amsterdam Density Functional theory package. The effect of structural distortion, binding of reactant molecules, and substitution of transition metals such as ruthenium and iron, will also be calculated.