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.
