Hydroxide anion at the air-water interface

Christopher J. Mundy, I. Feng W Kuo, Mark 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 - 2009

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hydroxides
Anions
anions
Water
air
Air
water
Solvation
Vibrational spectra
Surface chemistry
vibrational spectra
solvation
Molecular dynamics
simulation
chemistry
molecular dynamics
Molecules
hydroxide ion
Computer simulation
molecules

ASJC Scopus subject areas

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

Cite this

Mundy, C. J., Kuo, I. F. W., Tuckerman, M., Lee, H. S., & Tobias, D. J. (2009). Hydroxide anion at the air-water interface. Chemical Physics Letters, 481(1-3), 2-8. https://doi.org/10.1016/j.cplett.2009.09.003

Hydroxide anion at the air-water interface. / Mundy, Christopher J.; Kuo, I. Feng W; Tuckerman, Mark; Lee, Hee Seung; Tobias, Douglas J.

In: Chemical Physics Letters, Vol. 481, No. 1-3, 2009, p. 2-8.

Research output: Contribution to journalArticle

Mundy, Christopher J. ; Kuo, I. Feng W ; Tuckerman, Mark ; Lee, Hee Seung ; Tobias, Douglas J. / Hydroxide anion at the air-water interface. In: Chemical Physics Letters. 2009 ; Vol. 481, No. 1-3. pp. 2-8.
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