Reaction Mechanisms and Simulation of Industrial Catalysts

在计算和理论化学的资助下 化学系的计划，戈达德教授将 研究工业上重要的 催化过程（非均相和均相）。一个 对这些机制的理解将为 设计新的、更有效的催化剂。 所研究的体系包括：1）丁烷氧化为 2）通过VPO催化剂将甲醇转化为马来酸酐， 3）CH和CC的活化 通过过渡金属络合物键合，和4）聚合 Ziegler-Natta型催化剂。戈达德教授会 通过纳入 Freisner的伪谱方法在他的广义 价键程序（PS-GVB）。这将允许PS-GVB研究 在非常大的系统上，包括大量的 电子相关此外，戈达德教授将 能够计算无限系统的GVB波函数， 允许直接计算体积和表面性质 而不是使用集群模型。

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.