First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst

Y. Nanba, D. S. Rivera, T. Ishimoto, M. Koyama

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

    2 Citations (Scopus)


    The reduction of Pt used as electrocatalyst is one of the central issues toward the large-scale penetration of the technology into the society. For this purpose, it is important to understand the essential nature of Pt-based electrocatalyst. First-principles method based on density functional theory is applied to investigate the stability and the structural features of Pt-based electrocatalyst. Nanoparticle models with 711 atoms, which correspond to ca. 3 nm in diameter, are calculated by the massive parallel computer system in this study. Pt608Co103 models with Pt-skin and solid solution configurations are compared. The stability of Pt608Co103 at the operation temperature is discussed on the basis of excess energy and configuration entropy. The interatomic distances in the nanoparticle is analyzed for Pt608Co103 and Pt711 nanoparticle models as well as Pt bulk model.

    Original languageEnglish
    Title of host publicationPolymer Electrolyte Fuel Cells 16, PEFC 16
    EditorsD. J. Jones, H. Uchida, H. A. Gasteiger, K. Swider-Lyons, F. N. Buchi, P. N. Pintauro, B. S. Pivovar, K. E. Ayers, K. A. Perry, P. Shirvanian, A. Z. Weber, V. K. Ramani, P. Strasser, R. A. Mantz, K. Shinohara, S. Mitsushima, C. Coutanceau, J. M. Fenton, T. J. Schmidt, T. F. Fuller, S. R. Narayanan, Y. T. Kim, L. Zhuang, S. G. Sun
    PublisherElectrochemical Society Inc.
    Number of pages5
    ISBN (Electronic)9781607687313, 9781607687672, 9781607687689, 9781607687696, 9781607687702, 9781607687719, 9781607687726, 9781607687733, 9781607687740, 9781607687757, 9781607687771, 9781607687788, 9781607687795, 9781607687801, 9781607687818, 9781607687825, 9781607687832, 9781607687849, 9781607687856, 9781607687863, 9781607687887, 9781607687894, 9781607687900, 9781607687917, 9781607687924, 9781607687931, 9781607687948, 9781607687955, 9781607687962, 9781607687979, 9781607687986, 9781607687993, 9781607688006, 9781607688013, 9781607688020, 9781607688037
    Publication statusPublished - 2016
    EventSymposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting - Honolulu, United States
    Duration: Oct 2 2016Oct 7 2016

    Publication series

    NameECS Transactions
    ISSN (Print)1938-6737
    ISSN (Electronic)1938-5862


    OtherSymposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting
    Country/TerritoryUnited States

    All Science Journal Classification (ASJC) codes

    • Engineering(all)


    Dive into the research topics of 'First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst'. Together they form a unique fingerprint.

    Cite this