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Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface
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Image of FIG. 1.
FIG. 1.

Cl photoemission spectra from aqueous solutions of , , codissolved with NaCl, with total salt concentrations of molal. (a) , (b) , (c) and . Due to disproportion (see text) the mole ratio of to [trace (d)] was instead near 1:2, and remains constant during the measurements. Blue curves are the spectra measured at 308 eV photon energies, corresponding to probing the solution interface. Red curves were measured at 1108 eV and correspond to signal originating primarily from the bulk solution. Intensities in each trace were normalized at the PE peak height.

Image of FIG. 2.
FIG. 2.

Plot of experimental PE ratios, as extracted from fits of Cl spectra like those shown in Fig. 1. Since the electron IMFP varies with KE of the photoelectrons, the variation in the signal ratios reflects differences in the relative surface propensity for the oxychlorine anions.

Image of FIG. 3.
FIG. 3.

Snapshot from MD calculations of NaCl in water, showing the distribution of chloride, perchlorate, and sodium ions in half of the simulated aqueous slab. Na atoms are light green, Cl is darker turquoise, while the perchlorate oxygens are red.

Image of FIG. 4.
FIG. 4.

(a) Simulated density profiles (solid lines), extending from the center of the slab to the interface, of and anions in NaCl mixed aqueous solutions. (b) shows corresponding calculated photoelectron signals for and 10 Å.

Image of FIG. 5.
FIG. 5.

Distributions of water hydrogens (white) and oxygens (blue) around , averaged over the whole MD trajectory.


Generic image for table
Table I.

Force field parameters employed for ions in the present MD simulation.

Generic image for table
Table II.

Cl BEs and FWHMs for the oxychlorine and chloride anions investigated in this work.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface