Unveiling the Influence of Water Molecules for NF₃ Removal by the Reaction of NF₃ with OH: A DFT Study.

ABSTRACT: The removal of nitrogen trifluoride (NF₃) is of significant importance in atmospheric chemistry, as NF₃ is an important anthropogenic greenhouse gas. However, the radical species OH and O(¹D) in atmospheric conditions are nonreactive towards NF₃. It is necessary to explore possible ways to remove NF₃ in atmosphere. Therefore, the participation of water molecules in the reaction of NF₃ with OH was discussed, as water is abundant in the atmosphere and can form very stable complexes due to its ability to act as both a hydrogen bond donor and acceptor. Systemic DFT calculations carried out at the CBS-QB3 and ωB97XD/aug-cc-pVTZ level of theory suggest that water molecules could affect the NF₃ + OH reaction as well. The

SUBMITTER: Liu J 

PROVIDER: S-EPMC11396519 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature