Theoretical study of the oxidation reactions of sulfurous acid/sulfite with ozone to produce sulfuric acid/sulfate with atmospheric implications.

ABSTRACT: Herein, theoretical studies were performed on the atmospheric oxidation of sulfurous acid (H₂SO₃) and sulfite ions (HSO₃ ^-) by ozone (O₃) to produce sulfuric acid and hydrosulfate ions. The most favorable path for the H₂SO₃ + O₃ reaction has been found to be initiated from concerted H-abstraction and oxygen addition, with an overall energy barrier of 18.3 kcal mol^-1. On the other hand, the most favorable path for the HSO₃ ^- + O₃ reaction is initiated from oxygen addition, with an overall energy barrier of only 0.3 kcal mol^-1. Kinetic simulations were performed to estimate the significance of these reactions in the formation of atmospheric sulfate an

SUBMITTER: Sheng F 

PROVIDER: S-EPMC9078479 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature