Ion distribution and selectivity of ionic liquids in microporous electrodes [Ionic distribution and selectivity of ionic liquids in microporous electrodes]

Neal, Justin N.; Wesolowski, David J.; Henderson, Douglas; Wu, Jianzhong

doi:10.1063/1.4982351

Ion distribution and selectivity of ionic liquids in microporous electrodes [Ionic distribution and selectivity of ionic liquids in microporous electrodes]

Journal Article · Tue May 02 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4982351· OSTI ID:1468250

Neal, Justin N. ^[1]; ^[2]; Henderson, Douglas ^[3]; Wu, Jianzhong ^[1]

Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Brigham Young Univ., Provo, UT (United States)

The energy density of an electric double layer capacitor, also known as supercapacitor, depends on ion distributions in the micropores of its electrodes. Herein we study ion selectivity and partitioning of symmetric, asymmetric, and mixed ionic liquids among different pores using the classical density functional theory. We find that a charged micropore in contact with mixed ions of the same valence is always selective to the smaller ions, and the ion selectivity, which is strongest when the pore size is comparable to the ion diameters, drastically falls as the pore size increases. Furthermore, the partitioning behavior in ionic liquids is fundamentally different from those corresponding to ion distributions in aqueous systems whereby the ion selectivity is dominated by the surface energy and entropic effects insensitive to the degree of confinement.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1468250

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 146; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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A first-principles roadmap and limits to design efficient supercapacitor electrode materials Ali, Basant A.; Allam, Nageh K. Physical Chemistry Chemical Physics, Vol. 21, Issue 32 https://doi.org/10.1039/c9cp02614b	journal	January 2019
Microscopic dynamics in room-temperature ionic liquids confined in materials for supercapacitor applications Osti, Naresh C.; Mamontov, Eugene Sustainable Energy & Fuels, Vol. 4, Issue 4 https://doi.org/10.1039/c9se00829b	journal	January 2020
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