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

2004/11/15 by Adam Kiejna, R. M. Nieminen
Energy · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Materials Characterization Techniques #Electrocatalysts for Energy Conversion #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.1836755

published as Journal of Chemical Physics 122, 044712 (2005) · 6 pages, 6 postscript figures, RevTeX

arxiv created 2004/11/15 · openalex publication_date 2005/01/07 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the topmost row are favored for O adsorption at low and medium coverages. At about one monolayer coverage oxygen atoms prefer to adsorb in a quasithreefold hollow sites coordinated by two first-layer Mo atoms and one second layer atom. The stability of a structural model for an oxygen-induced p(2 x 3) reconstruction of the missing-row type is examined.

Citations

• Projector augmented-wave method
• Special points for Brillouin-zone integrations
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Self-Consistent Equations Including Exchange and Correlation Effects

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