Binding and dissociation of CO on transition-metal surfaces

There is a systematic trend across the transition-metal series as to whether a given first-row diatomic molecule prefers to adsorb in a molecular state or adsorb dissociatively. We use simple but well-defined methods to understand the physics and chemistry leading to the observed behavior. We perform calculations for CO on the $3d$ and $4d$ transition metals. These also elucidate the behavior of N₂, NO, and O₂ on transition-metal surfaces.