Theoretical Studies of Chemisorption and Reactions at Catalyst Surfaces

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AbstractCHE-0548632Rahman/Kansas StateProfessor Rahman and her coworkers in the Physics Department at Kansas State University are using a suite of computational and theoretical tools to systematically address the decomposition of ammonia on metal surfaces and the oxidation of ammonia on RuO2 surfaces. This work combines electronic structure calculations of adsorption energetics, reaction pathways and barriers, and kinetic Monte Carlo methods to determine diffusion prefactors, reaction rates and mechanisms. Collaborations with experimental groups active in these studies contribute to the progress of this work. Fundamental information obtained from these computational studies eventually will impact the design and synthesis of catalytic materials and processes. Outreach to disadvantaged students and promoting their involvement in science and math programs is an aspect of this project supported by the Analytical and Surface Chemistry Program. With the support of the Analytical and Surface Chemistry Program, Professor Rahman and her coworkers are addressing questions of catalytic mechanism, rate, and selectivity in the decomposition and oxidation of ammonia on model catalyst surfaces. Combining ab initio electronic structure calculations with a self-learning kinetic Monte Carlo methodology, the researchers are determining rates and mechanisms of this important catalytic system. Involvement of underrepresented students in the work of this group is a high priority.