Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 20, Issue 5, Pages -Publisher
MDPI
DOI: 10.3390/ijms20051123
Keywords
Bond exchange; reactive molecular dynamics; iodide; triiodide; charge transfer; energy barrier; diffusion
Funding
- EU Commission Marie Curie RISE ENACT Programme [643998]
- Science Foundation Ireland [SFI/17/NSFC/5229]
- Programme for Research in Third Level Institutions (PRTLI) Cycle 5
- European Regional Development Fund (ERDF)
- CONICET
- SECTyP-UNCUYO
- FONCyT [PICT-2015-1835, PICT-2012-2759, PICT-2014-0696]
- Marie Curie Actions (MSCA) [643998] Funding Source: Marie Curie Actions (MSCA)
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Efficient charge transport has been observed in iodine-doped, iodide-based room-temperature ionic liquids, yielding high ionic conductivity. To elucidate preferred mechanistic pathways for the iodide exchange reactions, we have performed 10 ns reactive molecular-dynamics calculations in the liquid state for 1-butyl-3-methylimidazolium iodide ([BMIM][I]) at 450 to 750 K. Energy-barrier distributions for the iodine-swapping process were determined as a function of temperature, employing a charge-reassignment scheme drawn in part from electronic-structure calculations. Bond-exchange events were observed with rate-determining energy barriers ranging from similar to 0.19 to 0.23 +/- 0.06 eV at 750 and 450 K, respectively, with an approximately Arrhenius temperature dependence for iodine self-diffusivity and reaction kinetics, although diffusion dominates/limits the bond-exchange events. This charge transfer is not dissimilar in energetics to those in solid-state superionic conductors.
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