First-principles-based kinetic Monte Carlo simulation of nitric oxide decomposition over Pt and Rh surfaces under lean-burn conditions

The molecular transformations in the decompostion of NO over Pt(100) and Rh(100) surfaces in lean burn conditions was analyzed by using first-principle Density functional theory along with kinetic Monte Carlo simulations. The Process was used to identify the critical steps of mechanism and how it changes as a function. It was capapble of reducing and oxidizing NO to N₂ and NO₂ under lean burn conditions, while Rh(100) was not. It was observed that the primary diffreneces between the surfaces was that of Rh and was strongly poisoned by oxygen whereas Pt undergoes a modest decrease in activity due to poisoning.