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Study of interaction of NO and (NO)2 molecules with silver clusters has been carried out using the hybrid method S2LYP based on density functional theory (DFT). The role of cluster charge and site of adsorption on N–O stretch frequency, adsorption energy and geometry has been investigated. Four cluster models of different size have been used for simulation of (NO)2 adsorption on Ag{111} surface. The pronounced effect of N–N bond shortening in comparison with gaseous (NO)2 has been found due to adsorption of (NO)2 on silver cluster. This phenomenon is important as possible pathway of N–N bond formation in catalytic fragmentation of NO molecule. The calculations showed that the silver octamer is the best candidate for simulation of formation and fragmentation of (NO)2 on Ag{111} surface within the cluster model.

In: Computing Letters