Hydroxylation of an ultrathin Co3O4(111) film on Ir(100) studied by in situ ambient pressure XPS and DFT

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Authors

  • Thomas Haunold
  • Kresimir Anic
  • Alexander Genest
  • Matteo Roiaz
  • Hao Li
  • Thomas Wicht
  • Jan Knudsen
  • Günther Rupprechter

Organisational units

External Organisational units

  • Institute of Materials Science and Technology
  • MAX Lab

Abstract

In the present work, we have studied the interaction of water with spinel cobalt oxide (Co3O4), an effect which has been considered a major cause of its catalytic deactivation. Employing a Co3O4(111) model thin film grown on Ir(100) in (ultra)high vacuum, and ambient pressure X-ray photoelectron spectroscopy (APXPS), hydroxylation in 0.5 mbar H2O vapor at room temperature was monitored in real time. The surface hydroxyl (OH) coverage was determined via two different models based (i) on the termination of a pristine and OH-covered Co3O4(111) surface as derived from density functional theory (DFT) calculations, and (ii) on a homogeneous cobalt oxyhydroxide (CoO(OH)) overlayer. Langmuir pseudo-second-order kinetics were applied to characterize the OH evolution with time, suggesting two regimes of chemisorption at the mosaic-like Co3O4(111) film: (i) plateaus, which were quickly saturated by OH, followed by (ii) slow hydroxylation in the “cracks” of the thin film. H2O dissociation and OH formation, blocking exposed Co2+ ions and additionally consuming surface lattice oxygen, respectively, may thus account for catalyst deactivation by H2O traces in reactive feeds.

Details

Original languageEnglish
Article number122618
Number of pages11
JournalSurface Science
Volume751.2025
Issue numberJanuary
DOIs
Publication statusPublished - 26 Sept 2024