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Related Experiment Videos

Density-functional study of oxygen adsorption on Mo(112).

Adam Kiejna1, R M Nieminen

  • 1Institute of Experimental Physics, University of Wrocław, Plac M. Borna 9, PL-50-204 Wrocław, Poland.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary

Atomic oxygen adsorption on Mo(112) surfaces favors bridge sites at low coverages. At higher coverages, oxygen prefers quasithreefold hollow sites, influencing surface reconstruction.

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The Journal of chemical physics·2016

Area of Science:

  • Surface Science
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding atomic oxygen adsorption is crucial for catalysis and materials science.
  • Molybdenum (Mo) surfaces are important in various industrial applications.

Purpose of the Study:

  • Investigate atomic oxygen adsorption sites on the Mo(112) surface.
  • Determine preferred adsorption sites at different oxygen coverages.
  • Examine the stability of an oxygen-induced surface reconstruction.

Main Methods:

  • First-principles total energy calculations were employed.
  • Density Functional Theory (DFT) principles were utilized.
  • Adsorption energies and site preferences were systematically analyzed.

Main Results:

  • Bridge sites between topmost Mo atoms are favored for low/medium oxygen coverages.
  • Quasithreefold hollow sites become preferred at approximately one monolayer coverage.
  • The stability of a p(2 x 3) missing-row reconstruction induced by oxygen was assessed.

Conclusions:

  • Adsorption site preference for atomic oxygen on Mo(112) is coverage-dependent.
  • Oxygen adsorption can induce significant surface restructuring on Mo(112).
  • Computational methods provide valuable insights into surface-adsorbate interactions.

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