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Anion Enhancement at the Liquid–Vacuum Interface of an Ionic Liquid Mixture

Cite this: J. Phys. Chem. C 2018, 122, 48, 27392–27401
Publication Date (Web):November 5, 2018
https://doi.org/10.1021/acs.jpcc.8b07995
Copyright © 2018 American Chemical Society

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    Abstract

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    The liquid–vacuum interface was investigated for a ionic liquid (IL) mixture containing 1-ethyl-3-methylimidazolium acetate, [C2MIM][OAc], and 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, [C2MIM][TFSI]. Herein, we detail a quantitative connection between molecular simulations and angle-resolved X-ray photoemission spectroscopy for an IL–vacuum interface. Results show that for a mixture with a low concentration of [TFSI], the anion [OAc] is slightly depleted from the interface, whereas the [TFSI] anion is significantly enhanced relative to the bulk. Both experiments and simulations reveal that the mole fraction of [TFSI] increases significantly from the bulk value in the top 17 Å. Furthermore, simulations show that [TFSI] has a preferred orientation at the liquid–vacuum interface.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.8b07995.

    • Optimized structure of each ion and derived partial atomic charges; snapshot of the experimental substrate containing the IL mixture and angle-resolved module; survey spectra at both 0 and 80°; high-resolution C 1s of the IL mixture; overlay of four different high-resolution spectra of the components of IL mixture; summary tables of individual spots and average mole ratios and fractions (PDF)

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