First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals PROJECT TITLE :First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metalsABSTRACT:Catalytic oxidation of NO to NO2 is a significant research interest for improving the quality of air through exhaust gas purification systems. In this paper, the authors studied this reaction on pure Pt and Pt overlayer on 3d transition metals using kinetic Monte Carlo simulations coupled with density functional theory based first principles calculations. The authors found that on the Pt(111) surface, NO oxidation proceeds via the Eley–Rideal mechanism, with O2 dissociative adsorption as the rate-determining step. The oxidation path via the Langmuir–Hinshelwood mechanism is very slow and does not significantly contribute to the overall reaction. However, in the Pt overlayer systems, the oxidation of NO on the surface is more thermodynamically and kinetically favorable compared to pure Pt. These findings are attributed to the weaker binding of O and NO on the Pt overlayer systems and the binding configuration of NO2 that promotes easier N-O bond formation. These results present insights for designing affordable and efficient catalysts for NO oxidation. Did you like this research project? To get this research project Guidelines, Training and Code... Click Here facebook twitter google+ linkedin stumble pinterest Application of electron stimulated desorption techniques to measure the isotherm and the mean residence time of hydrogen physisorbed on a metal surface Stress engineering using low oxygen background pressures during Volmer–Weber growth of polycrystalline nickel films