Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 56, Issue 50, Pages 15846-15851Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201707391
Keywords
air-water interface; ion adsorption; molecular dynamics simulations
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Funding
- Marie Curie International Incoming Fellowship (call FP7-PEOPLE-IIF)
- State S&T program of the Republic of Uzbekistan [BF2-027]
- Joint Berlin-Jerusalem Post-Doctoral Fellowship Program
- DFG [NE 810/4-2, NE 810/10-1, SFB 1078]
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The surface tension of the airwater interface increases upon addition of inorganic salts, implying a negative surface excess of ionic species. Most acids, however, induce a decrease in surface tension, indicating a positive surface excess of hydrated protons. In combination with the apparent negative charge at pure air-water interfaces derived from electrokinetic experiments, this experimental observation has been a source of intense debate since the mid-19th century. Herein, we calculate surface tensions and ionic surface propensities at air-water interfaces from classical, thermodynamically consistent molecular dynamics simulations. The surface tensions of NaOH, HCl, and NaCl solutions show outstanding quantitative agreement with experiment. Of the studied ions, only H3O+ adsorbs to the air-water interface. The adsorption is explained by the deep potential well caused by the orientation of the H3O+ dipole in the interfacial electric field, which is confirmed by abinitio simulations.
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