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Diiodine trioxide (I 2 O 3 ) is one of the most common iodine oxides in the marine boundary layer (MBL). Both theoretical and experimental studies have confirmed that they can be quickly formed and are relatively stable under dry conditions. However, there is no report on the field observation of I 2 O 3 , which means that I 2 O 3  is likely to be lost in the actual marine atmosphere. But the specific loss pathways and mechanisms are still unclear. Considering that the humidity in the marine regions is generally high and the loss of I 2 O 3  will be affected by some substances in the marine atmosphere, water (H 2 O,  W ) and iodic acid (HIO 3 ,  IA ) were selected as a catalyst to investigate the catalytic hydration mechanisms of I 2 O 3  at DLPNOCCSD(T)//ωB97X-D/aug-cc-pVTZ + aug-cc-pVTZ -PP (for iodine) level of theory. The results show that hydration of I 2 O 3  presents a high energy barrier, but  IA  can reduce it to 3.76 kcal/mol. Therefore, in the marine atmosphere, I 2 O 3  can be hydrolyzed under the catalysis of  IA , and cannot directly participate in the new particle formation process.

Theoretical Study on the Mechanisms of Catalytic Hydration of Diiodine Trioxide in Marine Regions