Predicting the Activity of Nano-Transition-Metal DeNox Catalysts

International audience; With the aim of rationalizing the reactivity of transition-metal (TM) clusters, the model reaction of NO dissociation on TM 13 clusters was investigated on a set of seven TMs. The adsorption energy and the activation energy for NOdissociation were calculated for each TM and discussed within the findings of Boudart in his article “model catalysts: reductionism for understanding”. In this work, we focused on selected TM cluster calculations instead of surface science slab-type calculations, which have been performed for some TMs and focus on the electronic structure to investigate and rationalize the TM reactivity. Besides the electronic and spin properties of the TM, we discuss the reactivity trends using also qualitatively the chemical hardness and softness. We conclude that the combination of these reactivity parameters will be necessary to fine- tune TM clusters’ reactivity with the scope of multimetallic TM clusters.