Alkali-induced effects on metal substrates and coadsorbed molecules

    Authors

    T. S. Rahman; S. Stolbov;F. Mehmood

    Comments

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    Abbreviated Journal Title

    Appl. Phys. A-Mater. Sci. Process.

    Keywords

    ELECTRONIC-STRUCTURE; CARBON-MONOXIDE; CHARGE-TRANSFER; SURFACE; ADSORPTION; POTASSIUM; ENERGY; DISSOCIATION; RU(001); STATES; Materials Science, Multidisciplinary; Physics, Applied

    Abstract

    We present results of ab initio electronic structure calculations based on density functional theory which show in detail several effects of alkali adsorption on metal substrates and on molecules coadsorbed on the substrate. First, calculations of the isoelectronic reactivity index demonstrate a dramatic enhancement of the electronic polarizability of the metal substrate extending it several angstroms into the vacuum. This phenomenon is traceable to an unusual feature induced in the surface potential on alkali adsorption. The effect appears to be general and helps explain the observed substantial decrease in the vibrational frequency of molecules such as CO and O-2 when co-adsorbed with alkalis on metal surfaces. Next, for the oxidation of CO on Pd(111), we illustrate the changes in the reaction pathway and activation energy barriers induced in the presence of coadsorbed K.

    Journal Title

    Applied Physics a-Materials Science & Processing

    Volume

    87

    Issue/Number

    3

    Publication Date

    1-1-2007

    Document Type

    Article

    Language

    English

    First Page

    367

    Last Page

    374

    WOS Identifier

    WOS:000244950900005

    ISSN

    0947-8396

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