Interaction of sulfur dioxide and near-ambient pressures of water vapor with cuprous oxide surfaces

Markus Soldemo, Joakim Halldin Stenlid, Zahra Besharat, Niclas Johansson, Anneli Önsten, Jan Knudsen, Joachim Schnadt, Mats Göthelid, Tore Brinck, Jonas Weissenrieder

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The interaction of water vapor and sulfur dioxide (SO2) with single crystal cuprous oxide (Cu2O) surfaces of (100) and (111) termination was studied by photoelectron spectroscopy (PES) and density functional theory (DFT). Exposure to near-ambient pressures of water vapor, at 5 × 10-3 %RH and 293 K, hydroxylates both Cu2O surfaces with OH coverage up to 0.38 copper monolayers (ML) for (100) and 0.25 ML for (111). O 1s surface core level shifts indicate that the hydroxylation lifts the (3,0;1,1) reconstruction of the clean (100) surface. On both clean Cu2O terminations, SO2 adsorbs to unsaturated surface oxygen atoms to form SO3 species with coverage, after a saturating SO2 dose, corresponding to 0.20 ML on the Cu2O(100) surface and 0.09 ML for the Cu2O(111) surface. Our combined DFT and PES results suggest that the SO2 to SO3 transformation is largely facilitated by unsaturated copper atoms at the Cu2O(111) surface. SO3-terminated surfaces exposed to low doses of water vapor (=100 langmuirs) in ultrahigh vacuum show no adsorption or reaction. However, during exposure to near-ambient pressures of water vapor, the SO3 species dissociate, and sulfur replaces a Cu2O lattice oxygen in a reaction that forms Cu2S. The hydroxylation of the Cu2O surfaces is believed to play a central role in the reaction.

Original languageEnglish
Pages (from-to)24011–24024
JournalJournal of Physical Chemistry C
Issue number43
Publication statusPublished - 2017

Subject classification (UKÄ)

  • Condensed Matter Physics
  • Physical Chemistry
  • Inorganic Chemistry


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