Reaction Mechanisms and Simulation of Industrial Catalysts

在化学系计算和理论化学项目的资助下，戈达德教授将研究工业上重要的催化过程的机制（包括多相和均相）。了解这些机理将为设计新的、更高效的催化剂提供基础。研究的体系包括：1)VPO催化剂催化丁烷氧化制马来酸酐，2)沸石催化甲醇制汽油，3)过渡金属配合物活化CH和CC键，4)Ziegler-Natta型催化剂聚合烯烃。Goddard教授将在他的广义价键程序（PS-GVB）中加入Freisner的伪谱方法，从而扩展当前的方法。这将允许PS-GVB研究非常大的系统，包括大量的电子相关。此外，Goddard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.