Resolving the amine-promoted hydrolysis mechanism of N₂O₅ under tropospheric conditions.

ABSTRACT: Hydrolysis of N₂O₅ under tropospheric conditions plays a critical role in assessing the fate of O₃, OH, and NO_x in the atmosphere. However, its removal mechanism has not been fully understood, and little is known about the role of entropy. Herein, we propose a removal path of N₂O₅ on the water clusters/droplet with the existence of amine, which entails a low free-energy barrier of 4.46 and 3.76 kcal/mol on a water trimer and droplet, respectively, at room temperature. The free-energy barrier exhibits strong temperature dependence; a barrierless hydrolysis process of N₂O₅ at low temperature (≤150 K) is observed. By coupling constrained ab initio molecular dynamics (constrained AIMD) simulations with ther

SUBMITTER: Zhou C 

PROVIDER: S-EPMC9522417 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature