Modeling Catalysis and Transport in Nanoporous Catalysts

这是马萨诸塞大学阿姆赫斯特分校的启动基金，将用于支持Scott M. Auerbach教授的研究。本研究的主题是分子筛的催化和转运。目前的研究主要集中在微孔铝硅酸盐（沸石）和介孔铝硅酸盐（例如MCM-41）。采用经典反应速率理论和量子反应速率理论的新方法，研究了沸石酸性质子输运和烃类反应的化学动力学。化学选择性催化和运输是通过调整框架的静电和空间性质，补偿离子和山梨酸来模拟的。还研究了衍生化MCM-41如何对极性和非极性扩散剂产生不同的影响。该研究模拟了氟碳在沸石中捕获和储存的选择性，解决了卤素取代基效应如何控制微孔中的扩散。这项研究将促进对微孔和介孔材料性质的理解，有助于解决重要的技术问题。沸石用于分离化学混合物，作为环保的洗涤剂，并作为石油裂解的催化剂。介孔筛在分离生物分子方面表现出良好的前景，并可能用于制造具有大量量子限制的光学电子材料。

Amherst This starter grant award to the University of Massachusetts at Amherst will support the research of Professor Scott M. Auerbach. The theme of the research is catalysis and transport in molecular sieves. The present studies focus on aluminosilicates that are microporous (zeolites), as well as those that are mesoporous (for example, MCM-41). Study of the chemical dynamics of zeolite acid proton transport and hydrocarbon reactivity is advanced by new methods in classical and quantum reaction rate theory. Chemically selective catalysis and transport is modelled by adjusting the electrostatic and steric properties of the framework, compensating ions, and sorbates. Also examined is how derivatizing MCM-41 can have different effects on polar and nonpolar diffusants. The research models selectivity in trapping and storing fluorocarbons in zeolites, addressing how halogen substituent effects control diffusion in micropores. This research will advance understanding of the properties of microporous and mesoporous materials useful for solving important technological problems. Zeolites are used for separating chemical mixtures, as environmentally safe detergents, and as catalysts in petroleum cracking. Mesoporous sieves show promise for separating biomolecules and may be useful for making optical electronic materials with substantial quantum confinement.