The Effect of α-Fe₂O₃(0001) Surface Containing Hydroxyl Radicals and Ozone on the Formation Mechanism of Environmentally Persistent Free Radicals.

ABSTRACT: The formation of environmentally persistent free radicals (EPFRs) is mediated by the particulate matter's surface, especially transition metal oxide surfaces. In the context of current atmospheric complex pollution, various atmospheric components, such as key atmospheric oxidants ·OH and O₃, are often absorbed on particulate matter surfaces, forming particulate matter surfaces containing ·OH and O₃. This, in turn, influences EPFRs formation. Here, density functional theory (DFT) calculations were used to explore the formation mechanism of EPFRs by C₆H₅OH on α-Fe₂O₃(0001) surface containing the ·OH and O₃, and compare it with that on clean surface. The results show that, compared to EPFRs formation with an energy b

SUBMITTER: Liang D 

PROVIDER: S-EPMC11359140 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature