PdRuIr Ternary alloy as an Effective NO Reduction Catalyst: Insights from First Principles Calculation*

NO reduction is relevant in different catalytic reactions, particularly, in the three-way catalyst conversion system of automobile gas exhaust purification. NO dissociation is an important reaction step for NO reduction reaction. In this study, we used first principles calculation based on density functional theory to analyze NO interaction and dissociation on the ternary alloy PdRuIr. Ru catalysts are known to easily dissociate NO, however it also tends to easily form volatile oxides that compromises its stability. On the other hand, the PdRuIr ternary alloy combination benefits from Ru atoms catalytic ability to dissociate NO while weakening O adsorption, thereby making the surface relatively stable against formation of volatile RuO_x while maintaining catalytic activity.