Trends in CO oxidation rates for metal nanoparticles and close-packed, stepped, and kinked surfaces


Abstract:

Using density functional theory calculations, we study trends in the CO oxidation activity for different metals and surfaces. Specifically, we show how the activity of (111) close-packed surfaces, (211) stepped surfaces, (532) kinked surfaces, 55 atom cuboctahedral clusters, and 12 atom cluster models changes with the coordination number of atoms at the active sites. This effect is shown to be electronic in nature, as low coordinated metal atoms, which bind reactants most strongly, have the highest energy metal d states. © 2009 American Chemical Society.

Año de publicación:

2009

Keywords:

    Fuente:

    googlegoogle
    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Catálisis
    • Nanopartícula
    • Ciencia de materiales

    Áreas temáticas:

    • Química física
    • Química inorgánica