Chemisorption Studies at Metal Surfaces

这一新的研究项目集中于对S、C和O原子在Ni(100)和Cu(100)表面的吸附进行系统的第一性原理计算研究。堪萨斯州立大学塔拉特·拉赫曼教授的这项工作得到了分析和表面化学计划的支持。研究了吸附诱导的结构变化，目的是深入了解过渡金属表面化学吸附的机制。这些模型系统都有丰富的实验数据，并与从头计算的结果进行了比较。最近开发的理论方法使这些研究成为可能，并深入了解由此产生的化学吸附、催化和腐蚀过程。这些方法建立在密度泛函理论和非局域赝势平面波计算的基础上，可以从第一性原理出发计算过渡金属/原子吸附体系的电子结构和几何结构。结合所选模型体系的结构、能量学和电子性质的详细实验数据，对过渡金属化学吸附的机理有了很好的认识。这是本课题研究的重点。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.