Gas-Surface Interactions: Spectroscopy and Dynamics

本基金资助分析化学和表面化学的一般领域，以及气-金属界面反应动力学的子领域。加州大学圣巴巴拉分校的w·亨利·温伯格教授将继续研究气体在明确的金属表面上的反应。目前的工作重点将是了解氮、氧和二氧化碳在钌表面的解离吸附反应的促进和中毒的细节。对更复杂的多原子分子的进一步研究也将进行。模拟反应动力学将完成，以确定特定的反应通道在吸附过程中的影响。这项工作的结果将导致对控制催化反应的因素和界面反应的热力学的理解。我们将探讨反应动力学中的几个相关问题。Ru（001）界面的分子束化学将通过吸附物的振动光谱来探索，跟随复杂表面反应的产物。局部表面覆盖效应将通过研究氧在Ru表面的化学吸附作为单层中有序的函数来探索。表面温度调制将用于跟踪反应坐标并量化分支单分子解离反应的反应速率系数。二阶表面反应的蒙特卡罗模拟将探讨动力学参数的补偿效应。

This grant is in the general field of analytical and surface chemistry and in the subfield of reaction dynamics at gas metal interfaces. Professor W. Henry Weinberg of the University of California at Santa Barbara will continue his studies of the reactions of gases at well defined metal surfaces. The focus of the current work will be the understanding of the details of the promotion and poisoning of the dissociative adsorption reactions of nitrogen, oxygen and carbon dioxide at ruthenium surfaces. Further studies with more complex polyatomic molecules will also be done. Simulations of the reaction dynamics will be accomplished to determine the effects of specific reaction channels in the adsorption process. The results of this work will lead to an understanding of the factors governing catalytic reactions and the thermodynamics of reactions at the interface. Several related issues in reaction dynamics will be explored. Molecular beam chemistry with the Ru(001) interface will be explored with vibrational spectroscopy of the adsorbates, following the products of complex surface reactions. Local surface coverage effects will be explored by studying oxygen chemisorption on the Ru surface as a function of order in the monolayer. Surface temperature modulation will be used to follow the reaction coordinates and quantify the reaction rate coefficients of a branching unimolecular dissociation reaction. Monte Carlo simulations of second order surface reactions will explore compensation effects in kinetic parameters.