First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid
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- First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid
- Thapa, Ranjit; Park, Noejung
- Bond dissociation; Energy ranges; Exchange mechanism; First-principles calculation; General theory; Ion transport mechanisms; Ion transports; Microscopic mechanisms; Polyiodides; Redox couple; Triiodide
- Issue Date
- AMER CHEMICAL SOC
- JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.3, no.20, pp.3065 - 3069
- We investigated the microscopic mechanism of ion transport in iodide ionic liquid, using first-principles calculations. We show that the desorption barrier of polyiodides (I-3(-) or I-3(-)) from the cation is in a similar energy range as or higher than the barrier for the bond dissociation and ensued desorption of neutral iodine (I-2). This suggests that, instead of the physical diffusion of such a negatively charged multiatomic species, the exchange of neutral iodine (I-2) between the polyiodides can be an easier channel for the movement of polyiodide. For the transport of the monoiodide anion (I-), we suggest the contribution of the Grotthuss-type ion exchange through the intermediately formed even-member anion (I-2n(-)), in addition to drift and diffusion. As a result, we suggest that, instead of the commonly cited diffusion of the triiodide/iodide (I-3(-)/I-) redox couple, the exchange of neutral iodine (I-2) and the Grotthuss-type transport (I-) constitute the dominant ion transport mechanism.
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