Theoretical Studies of Chemisorption at Metal Surfaces

这项研究项目得到了分析和表面化学计划的支持，是小分子在过渡金属表面化学吸附的基础计算研究。利用最先进的密度泛函理论，堪萨斯州立大学物理系的拉赫曼教授和她的同事们正在系统地研究一氧化碳在阶跃和扭曲的镍和钯表面上的吸附。从这些计算得到的吸附结合能、底物表面弛豫、电子电荷转移和吸附-底物键的性质对局部几何构型和配位的依赖关系正在被探索。由这些计算得到的模型相互作用势有助于大规模模拟催化和薄膜生长过程。利用最先进的计算工具，拉赫曼教授和她的同事们正在研究小分子在过渡金属表面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了解对催化系统的设计和发展我们在几个重要技术领域的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.