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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid

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Title
First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid
Author
Thapa, RanjitPark, Noejung
Keywords
Bond dissociation; Energy ranges; Exchange mechanism; First-principles calculation; General theory; Ion transport mechanisms; Ion transports; Microscopic mechanisms; Polyiodides; Redox couple; Triiodide
Issue Date
201210
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.3, no.20, pp.3065 - 3069
Abstract
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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DOI
http://dx.doi.org/10.1021/jz301298w
ISSN
1948-7185
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