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

Adsorption of H2O2 at the (0001) 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 H2O2-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 H2O2 molecules, becomes increasingly preferred. (C) 2014 Elsevier B.V. All rights reserved.