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Water (Non-)Interaction with MoO3.

Ashley R Head1, Chiara Gattinoni2, Lena Trotochaud3

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Water adsorption on molybdenum(VI) oxide (MoO3) surfaces is hindered without specific sites. Surface defects like oxygen vacancies and hydroxyl groups promote water adsorption and dissociation, impacting catalytic processes.

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Area of Science:

  • Surface science
  • Materials chemistry
  • Heterogeneous catalysis

Background:

  • Molybdenum(VI) oxide (MoO3) is crucial for gas filtration and catalysis.
  • Water interaction with MoO3 surfaces affects its chemical properties and reaction pathways.
  • Understanding water adsorption/dissociation is key to optimizing MoO3-based technologies.

Purpose of the Study:

  • To investigate water interaction with stoichiometric and defective MoO3 surfaces.
  • To elucidate the role of surface species in promoting water adsorption and dissociation.
  • To correlate surface structure with water behavior for improved catalytic applications.

Main Methods:

  • Ambient pressure X-ray photoelectron spectroscopy (AP-XPS) to analyze surface chemistry.
  • Density functional theory (DFT) calculations to support experimental findings.
  • Study of both stoichiometric MoO3(010) and defect-engineered surfaces.

Main Results:

  • Stoichiometric MoO3(010) surfaces disfavor water adsorption due to unavailable Mo sites.
  • Mo5+ sites and surface hydroxyl groups significantly enhance water adsorption.
  • Water dissociation is favored at oxygen vacancies (unsaturated Mo sites).
  • Molecular water adsorption occurs at hydroxyl sites.

Conclusions:

  • Surface modifications, particularly oxygen vacancies and hydroxyl groups, are critical for enabling water interaction with MoO3.
  • Tailoring MoO3 surface chemistry can control water adsorption and dissociation for catalytic applications.
  • This research provides fundamental insights into MoO3-water surface chemistry.