Application of density functional theory to CO tolerance in fuel cells: a brief review

    Authors

    S. Stolbov; M. A. Ortigoza;T. S. Rahman

    Comments

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    Abbreviated Journal Title

    J. Phys.-Condes. Matter

    Keywords

    OXYGEN REDUCTION REACTION; TOTAL-ENERGY CALCULATIONS; ACTIVATION-ENERGIES; CATALYTIC-ACTIVITY; EPITAXIAL-GROWTH; ALLOY; SURFACES; ELECTRON-GAS; ELECTROCATALYSTS; PD; OXIDATION; Physics, Condensed Matter

    Abstract

    The large scale practical application of fuel cells in the hydrogen economy is possible only with a dramatic reduction of the cost and significant improvement of the electrocatalytic properties of the electrodes. This can be achieved through rational design of new materials, which requires an understanding of the microscopic mechanisms underlying electrocatalysis. We review briefly some applications of density functional theory (DFT) to this problem, with particular reference to the observed high CO tolerance of Pt-Ru-based anodes. These DFT-based calculations trace the changes in the surface electronic structure and the energy landscape induced by formation of Pt islets on facets of Ru nanoparticles which lead to the preferred diffusion of CO from Pt sites to Ru, where it exhibits a high rate of reaction with hydroxyls, which are generally present. We also consider the energetics of stabilization of the Pt islets on the Ru nanoparticles.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    21

    Issue/Number

    47

    Publication Date

    1-1-2009

    Document Type

    Review

    Language

    English

    First Page

    9

    WOS Identifier

    WOS:000271519200028

    ISSN

    0953-8984

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