Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets

This is the authors' abstract. We don't add key points for this paper.

Reactions of N 2 O 5, in particular heterogeneous hydrolysis, play a vital role in determining the chemistry of the atmosphere. The N 2 O 5 heterogeneous hydrolysis reaction has been the subject of extensive research for decades, yet the physicochemical details of the mechanism have not been established. In this study, we show that this reaction can occur on the surface of a pure water droplet. We compute a relevant transition state for a nano-size model system and follow its evolution in time by means of ab initio molecular dynamics. This transition state, where N 2 O 5 has a strong ion-pair character, leads directly to HNO 3 . Both electrophilic and nucleophilic mechanisms take place. It is suggested that corresponding simulations for hydrolysis in the bulk are desirable.