Dynamics of Heterogeneous Reactions

该项目由分析和表面化学项目支持，重点是增加对固体表面发生的化学反应的详细分子动力学的理解。这个项目由普林斯顿大学的Andrew Bocarsly博士和他的团队进行，由四个相互关联的子项目组成。第一个子项目考察了铂催化氧化反应产物的内态分布。子项目2使用扫描隧道显微镜结合从头计算来探索CO在Fe（100）表面解离的详细动力学。在第三个子项目中，探讨了内能对Pt（111）表面甲烷解离化学吸附概率的影响。最后的子项目考察多原子有机离子与碳氢化合物覆盖的表面的相互作用，以获得离子表面反应发生的机理信息。本提案中的研究将导致对固体表面上发生的基本化学过程有更深入的了解。这些信息将提高我们对许多重要技术过程的认识，如多相催化和电子设备的制造。

This project, which is supported in the Analytical and Surface Chemistry program focusses on increasing the understanding of detailed molecular dynamics of chemical reactions that occur on solid surfaces. This project, conducted by Dr. Andrew Bocarsly and his group at Princeton University is composed of four interrelated sub-projects. The first sub-project examines the internal state distribution of the product of platinum catalyzed oxidization reactions. Sub-project 2 uses scanning tunneling microscopy in conjunction with ab initio calculations to explore the detailed dynamics of the dissociation of CO on the Fe(100) surface. In the third sub-project, the effect of internal energy on the probability of dissociative chemisorption of methane on the Pt(111) surface is probed. The final sub-project examines the interaction of polyatomic organic ions with hydrocarbon covered surfaces in order to obtain mechanistic information about the ion-surface reactions that occur. The research in this proposal will result in a deeper understanding of elementary chemical processes that occur on solid surfaces. Such information will improve our knowledge of a number of important technological processes such as heterogeneous catalysis and the manufacture of electronic devices.