Adsorption of H2O2 at the surface of Ih ice, as seen from grand canonical Monte Carlo simulations

Sylvain Picaud, P. Jedlovszky

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Adsorption of H2O2 at the (0 0 0 1) surface of I h ice is investigated by GCMC simulations under tropospheric conditions. The results are in qualitative agreement with experimental data and reveal that the main driving force of the adsorption is the formation of new H2O2-H2O2 rather than H 2O2-water H-bonds. The isotherm belongs to class III and not even its low pressure part can be described by the Langmuir formalism. At low coverages H2O2 prefers perpendicular alignment to the surface, in which they can form three H-bonds with surface waters. At higher coverages parallel alignment, stabilized by H-bonds between neighbouring H 2O2 molecules, becomes increasingly preferred.

Original languageEnglish
Pages (from-to)73-78
Number of pages6
JournalChemical Physics Letters
Volume600
DOIs
Publication statusPublished - Apr 29 2014

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Ice
ice
alignment
Adsorption
adsorption
surface water
Surface waters
Isotherms
isotherms
low pressure
simulation
formalism
Molecules
Water
water
molecules
Monte Carlo simulation

ASJC Scopus subject areas

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

Cite this

Adsorption of H2O2 at the surface of Ih ice, as seen from grand canonical Monte Carlo simulations. / Picaud, Sylvain; Jedlovszky, P.

In: Chemical Physics Letters, Vol. 600, 29.04.2014, p. 73-78.

Research output: Contribution to journalArticle

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