| Autor: |
Guo, Jun, Xie, Tian, Yang, Sanke, Xie, Quan, Liu, Qibin, Qin, Jun |
| Zdroj: |
Russian Journal of Physical Chemistry; Apr2021 Supplement 1, Vol. 95, pS15-S22, 8p |
| Abstrakt: |
The oxidation of iodine ions (I–) by hydrogen peroxide (H2O2) under acidic conditions was simulated using ab initio calculations. I2 was formed in three radical-free reactions, where the initial HOI-generating step was identified as the rate limiting step with an energy barrier of 24.49 kcal/mol. The subsequent O2-yielding decomposition of H2O2 with HOI was thermodynamically spontaneous, but kinetically slow due to a substantial energy barrier of 41.34 kcal/mol. In addition to small molecules, five common free radicals were also identified: HO•, H4O2I•, HOO•, I•, and . HO• and H4O2I• were produced by homolytic decomposition of the transient H5O3I with an energy barrier of 3.20 kcal/mol firstly. HO• and HOO• were also observed to participate in several reactions which yielded O2. Overall, radical-mediated reaction had significantly lower energy barrier for O2 generation than the non-free radical reaction pathways. In addition to the generation of O2, other species such as H2O2, I2, , and HOOI were also formed through the reactions between free radicals and small molecules. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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