Theoretical Studies of Chemisorption at Metal Surfaces

该研究项目由分析和表面化学项目支持，是对过渡金属表面小分子化学吸附的基础计算研究。利用最先进的密度泛函理论，拉赫曼教授和她在堪萨斯州立大学物理系的同事，正在系统地探索一氧化碳在阶梯形和扭结镍和钯表面的吸附。从这些计算中得到的局部几何和配位，对吸附质结合能、衬底表面弛豫、电子电荷转移和吸附-衬底键的性质的依赖进行了探索。从这些计算中发展出来的模型相互作用势有利于催化和薄膜生长过程的大规模模拟。利用最先进的计算工具，拉赫曼教授和她的同事正在研究过渡金属表面小分子吸附过程中电子结构的基本方面。从这些研究中获得的详细理解对催化系统的设计和在几个技术重要领域发展我们对表面反应过程的知识是有用的。

This research project, supported in the Analytical and Surface Chemistry Program, is a fundamental computational study of the chemisorption of small molecules on transition metal surfaces. Using state of the art Density Functional Theory, Professor Rahman and her coworkers in the Department of Physics at Kansas State University, are systematically exploring the adsorption of carbon monoxide on stepped and kinked nickel and palladium surfaces. The dependence of adsorbate binding energy, substrate surface relaxations, electronic charge transfer and the nature of the adsorbate-substrate bond on the local geometry and coordination obtained from these calculations is being explored. Model interaction potentials developed from these calculations facilitate large scale simulations of catalysis and thin film growth processes. Using state of the art computational tools, Professor Rahman and her colleagues are examining the fundamental aspects of electronic structure in the adsorption of small molecules on transition metal surfaces. The detailed understanding obtained from these studies is useful in the design of catalytic systems and for developing our knowledge of surface reaction processes in several technologically important areas.