Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets

Estefaniá Rossich Molina, R. Benny Gerber*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Reactions of N2O5, in particular heterogeneous hydrolysis, play a vital role in determining the chemistry of the atmosphere. The N2O5 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 N2O5 has a strong ion-pair character, leads directly to HNO3. Both electrophilic and nucleophilic mechanisms take place. It is suggested that corresponding simulations for hydrolysis in the bulk are desirable.

Original languageEnglish
Pages (from-to)224-228
Number of pages5
JournalJournal of Physical Chemistry A
Volume124
Issue number1
DOIs
StatePublished - 9 Jan 2020

Bibliographical note

Publisher Copyright:
Copyright © 2019 American Chemical Society.

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