An automated reaction route mapping for the reaction of NO and active species on Ag 4 clusters in zeolites.

A computational investigation of the catalytic reaction on multinuclear sites is very challenging. Here, using an automated reaction route mapping method, the single-component artificial force induced reaction (SC-AFIR) algorithm, the catalytic reaction of NO and OH/OOH species over the Ag 4 2+ cluster in a zeolite is investigated. The results of the reaction route mapping for H 2 + O 2 reveal that OH and OOH species are formed over the Ag 4 2+ cluster via an activation barrier lower than that of OH formation from H 2 O dissociation. Then, reaction route mapping is performed to examine the reactivity of the OH and OOH species with NO molecules over the Ag 4 2+ cluster, resulting in the facile reaction path of HONO formation. With the aid of the automated reaction route mapping, the promotion effect of H 2 addition on the SCR reaction was computationally proposed (boosting the formation of OH and OOH species). In addition, the present study emphasizes that automated reaction route mapping is a powerful tool to elucidate the complicated reaction pathway on multi-nuclear clusters.