Orientation-Induced Adsorption of Hydrated Protons at the Air–Water Interface,Angewandte Chemie International Edition

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Orientation-Induced Adsorption of Hydrated Protons at the Air–Water Interface
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2017-11-13 06:17:57 , DOI: 10.1002/anie.201707391
Shavkat I. Mamatkulov _{1,

2} , Christoph Allolio _{1,

3} , Roland R. Netz ₁ , Douwe Jan Bonthuis ₁

Affiliation

Surface tensions and ionic surface propensities at air–water interfaces were calculated by molecular dynamics simulations. The surface tensions of NaOH, HCl, and NaCl solutions agree remarkably well with experiment, and 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.

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