Reaction Mechanisms and Simulation of Industrial Catalysts

利用化学部计算和理论化学项目的这笔赠款，戈达德教授将研究具有重大工业意义的催化过程(包括多相和均相)的机理。对这些机理的理解将为设计新的更有效的催化剂提供基础。拟研究的体系包括：1)VPO催化丁烷氧化制顺丁烯二酸酐；2)沸石催化甲醇转化为汽油；3)过渡金属络合物活化CH和CC键；4)Ziegler-Natta型催化剂催化烯烃聚合。戈达德教授将通过将Freisner的赝谱方法纳入他的广义价键程序(PS-GVB)来扩展当前的方法。这将允许在非常大的系统上进行PS-GVB研究，包括大量的电子关联。此外，戈达德教授将能够计算无限大系统的GVB波函数，允许直接计算体积和表面性质，而不是使用团簇模型。

With this grant in the Computational and Theoretical Chemistry program of the Chemistry Division, Professor Goddard will investigate the mechanisms of industrially significant catalytic processes (both heterogeneous and homogeneous). An understanding of these mechanisms will provide the basis for the design of new and more efficient catalysts. The systems to be studied include: 1) Oxidation of butane to maleic anhydride by VPO catalysts, 2) Conversion of methanol to gasoline as catalyzed by zeolites, 3) Activation of CH and CC bonds by transition metal complexes, and 4) Polymerization of olefins by Ziegler-Natta type catalysts. Professor Goddard will extend the current methodology by incorporating the pseudospectral method of Freisner within his generalized valence bond programs (PS-GVB). This will allow PS-GVB studies on very large systems including a substantial amount of electronic correlation. In addition Professor Goddard will be able to calculate GVB wave functions for infinite systems, allowing direct calculations of bulk and surface properties instead of using cluster models.