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

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

    研究成果: Chapter in Book/Report/Conference proceedingConference contribution

    抄録

    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.

    本文言語英語
    ホスト出版物のタイトルECS Transactions - Proton Exchange Membrane Fuel Cells 9
    ページ799-806
    ページ数8
    1 PART 1
    DOI
    出版ステータス出版済み - 12 1 2009
    イベント9th Proton Exchange Membrane Fuel Cell Symposium (PEMFC 9) - 216th Meeting of the Electrochemical Society - Vienna, オーストリア
    継続期間: 10 4 200910 9 2009

    出版物シリーズ

    名前ECS Transactions
    番号1 PART 1
    25
    ISSN(印刷版)1938-5862
    ISSN(電子版)1938-6737

    その他

    その他9th Proton Exchange Membrane Fuel Cell Symposium (PEMFC 9) - 216th Meeting of the Electrochemical Society
    国/地域オーストリア
    CityVienna
    Period10/4/0910/9/09

    All Science Journal Classification (ASJC) codes

    • 工学(全般)

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