Chemisorption Studies at Metal Surfaces

这个新的研究项目的重点是系统的第一性原理计算研究S， C和O原子吸附在Ni（100）和Cu（100）表面。堪萨斯州立大学Talat Rahman教授小组的这项工作得到了分析和表面化学项目的支持。研究了吸附物引起的结构变化，目的是深入了解过渡金属表面化学吸附的机制。这些模型系统具有丰富的实验数据，并与从头计算的结果进行了仔细的比较。理论方法最近发展起来，使这些研究，并深入了解化学吸附，催化和腐蚀过程的结果。这些方法基于密度泛函理论和非局域拟势平面波计算。从第一性原理计算过渡金属/原子吸附体系的电子结构和几何结构的理论方法正在变得可行。结合所选模型系统的结构、能量学和电子特性的详细实验数据，获得了关于过渡金属化学吸附机制的大量见解。这是本研究项目的重点。从这些详细的基础研究中获得的见解有助于理解非均相催化过程、腐蚀和表面改性技术。

This new research project is focussed on systematic first principles calculational studies of the adsorption of S, C, and O atomic adsorbates on Ni(100) and Cu(100) surfaces. This work in the group of Professor Talat Rahman at Kansas State University is supported in the Analytical and Surface Chemistry Program. Adsorbate induced structural changes are examined, with the goal of gaining insight into the mechanisms of chemisorption on transition metal surfaces. A wealth of experimental data is available for these model systems, which is carefully compared with the results of ab initio calculations. Theoretical methods have recently been developed which enable these studies, and the insight into chemisorption, catalysis, and corrosion processes which results. These methods are based on density functional theory and non-local psuedo-potential plane wave calculations.Theoretical methods are becoming available which enable the calculation of the electronic and geometric structure of transition metal/atomic adsorbate systems from first principles. In combination with detailed experimental data on the structure, energetics, and electronic properties of selected model systems, a great deal of insight is obtained about the mechanisms of transition metal chemisorption. This is the focus of this research project. The insights gained from these detailed fundamental studies help to understand heterogeneous catalytic processes, corrosion, and surface modification technologies.