Theoretical Studies of Chemisorption at Metal Surfaces

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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.