Theoretical investigation of NO dissociation on Ru(112̅1) surface and nanoparticle

Dissociation of NO is an important step in its reduction to CO2 and N2 in the automotive catalytic converter. In the present theoretical work, we use density functional theory to demonstrate that the active sites consisting of five Ru atoms in a combination of 3-fold and bridge sites, present on the single crystal Ru(112̅1) surface are responsible for a significantly low NO dissociation barrier of 13−18 kJ/mol. These barriers are in good agreement with the NO dissociation barriers reported on the Ru stepped surface. We further extend our investigation to show that similar sites are active for NO dissociation on 1.5 nm Ru particle.