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的S，C和O原子吸附物在Ni（100）和Cu（100）表面上的吸附。 堪萨斯州立大学的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。 吸附诱导的结构变化进行检查，与洞察过渡金属表面上的化学吸附的机制的目标。 丰富的实验数据可用于这些模型系统，这是仔细比较从头计算的结果。 理论方法最近已经发展，使这些研究，并深入了解化学吸附，催化和腐蚀过程的结果。 这些方法都是基于密度泛函理论和非定域赝势平面波计算，理论方法的出现使得从第一性原理计算过渡金属/原子吸附物体系的电子和几何结构成为可能。 结合所选模型系统的结构，能量学和电子性质的详细实验数据，获得了大量关于过渡金属化学吸附机制的见解。 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多相催化过程，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.