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

sarah C. Larsen: EPR光谱研究过渡金属在沸石中的催化作用摘要Sara Larsen教授将重点研究计算化学方法的发展，以研究金属-沸石结构对电子顺磁共振波谱参数的影响。特别是，铜模型配合物和铜交换沸石中的g和A张量将使用阿姆斯特丹密度泛函理论包计算。结构扭曲的影响，结合的反应物分子，以及取代过渡金属，如钌和铁，也将计算。

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.