Theoretical study on dissolved structure of Pt complex in polymer electrolyte fuel cell

T. Ishimoto, R. Nagumo, T. Ogura, M. Koyama

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    We theoretically analyzed the formation energy and solvation free energy of four- and six-coordinated Pt(II) and Pt(IV) complexes with three types of ligands (H2O, OH- , and CF3SO3 -) as a model of dissolved Pt species to understand the Pt electrocatalyst degradation and dissolution mechanisms. All calculations were performed under the generalized gradient approximation (GGA) with Becke-88 exchange and Lee-Yang-Parr correlation functionals (BLYP). Solvent effects in water were estimated using the conductor-like-screening model (COSMO). The calculated results clarified that Pt(IV) complexes are more energetically favorable than Pt(II) complexes, indicating that the Pt(IV) complexes are more probable as dissolved species than Pt(II) complexes. We also analyzed the geometrical parameters (PtO) and atomic charge of O in ligands. These local relaxations about geometry and atomic charge are one of the factors to determine the stability of dissolved Pt species.

    Original languageEnglish
    Title of host publicationECS Transactions - Proton Exchange Membrane Fuel Cells 9
    Pages799-806
    Number of pages8
    Edition1 PART 1
    DOIs
    Publication statusPublished - Dec 1 2009
    Event9th Proton Exchange Membrane Fuel Cell Symposium (PEMFC 9) - 216th Meeting of the Electrochemical Society - Vienna, Austria
    Duration: Oct 4 2009Oct 9 2009

    Publication series

    NameECS Transactions
    Number1 PART 1
    Volume25
    ISSN (Print)1938-5862
    ISSN (Electronic)1938-6737

    Other

    Other9th Proton Exchange Membrane Fuel Cell Symposium (PEMFC 9) - 216th Meeting of the Electrochemical Society
    CountryAustria
    CityVienna
    Period10/4/0910/9/09

    All Science Journal Classification (ASJC) codes

    • Engineering(all)

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