The Surface Potential at the Air-water Interface Computed Using Density Functional Theory

Details The Surface Potential at the Air-water Interface Computed Using Density Functional Theory The Surface Potential at the Air-water Interface Computed Using Density Functional Theory

2010-09-21

arxiv.org/abs/1009.4162v1

Journal of Physical Chemistry Letters 2010, 1, 496-499

Physics

Condensed Matter

Materials Science

4 pages, 2 figures

Scientific paper

10.1021/jz900268

An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial configurations, and a theoretical definition of the surface potential, we report a value of +3.63~volt at 0.92~g/cc water density. A maximally localized Wannier function analysis confirms that the surface potential is dominated by molecular quadrupole (or "spherical second moment") contributions. We find that the predicted surface potential depends on computational details, and conclude that standard DFT codes may not yield surface potentials directly comparable to existing experiments.

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