Hydroxide anion at the air-water interface

Christopher J. Mundy, I. Feng W. Kuo, Mark E. Tuckerman, Hee Seung Lee, Douglas J. Tobias

Research output: Contribution to journalArticle

Abstract

Whether aqueous interfaces are acidic or basic has implications for interfacial chemistry, but the question remains open. We employ first-principles molecular dynamics simulations to determine the intrinsic propensity of OH- for the air-water interface and find that OH- is stabilized by roughly kBT at the interface vs. the bulk. We predict, therefore, that the surface population OH- is slightly enhanced. Our simulations suggest that the solvation of OH- at the interface is similar to that observed in small water clusters, and they reveal changes in the orientation of solvating water molecules that are consistent with surface-sensitive vibrational spectra.

Original languageEnglish (US)
Pages (from-to)2-8
Number of pages7
JournalChemical Physics Letters
Volume481
Issue number1-3
DOIs
StatePublished - Dec 21 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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