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

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

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

Abstract

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, F. N. Buchi, B. S. Pivovar, T. F. Fuller, A. Z. Weber, L. Zhuang, C. Coutanceau, P. N. Pintauro, K. E. Ayers, V. K. Ramani, P. Strasser, R. A. Mantz, S. R. Narayanan, S. Mitsushima, T. J. Schmidt, S. G. Sun, H. Uchida, H. A. Gasteiger, K. Swider-Lyons, J. M. Fenton, Y. T. Kim, K. A. Perry, P. Shirvanian, K. Shinohara
PublisherElectrochemical Society Inc.
Pages717-721
Number of pages5
Edition14
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - Jan 1 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
Number14
Volume75
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

OtherSymposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting
CountryUnited States
CityHonolulu
Period10/2/1610/7/16

Fingerprint

Fuel cells
Electrocatalysts
Electrolytes
Nanoparticles
Catalysts
Polymers
Density functional theory
Solid solutions
Skin
Computer systems
Entropy
Atoms
Temperature

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Nanba, Y., Rivera, D. S., Ishimoto, T., & Koyama, M. (2016). First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst. In D. J. Jones, F. N. Buchi, B. S. Pivovar, T. F. Fuller, A. Z. Weber, L. Zhuang, C. Coutanceau, P. N. Pintauro, K. E. Ayers, V. K. Ramani, P. Strasser, R. A. Mantz, S. R. Narayanan, S. Mitsushima, T. J. Schmidt, S. G. Sun, H. Uchida, H. A. Gasteiger, K. Swider-Lyons, J. M. Fenton, Y. T. Kim, K. A. Perry, P. Shirvanian, ... K. Shinohara (Eds.), Polymer Electrolyte Fuel Cells 16, PEFC 16 (14 ed., pp. 717-721). (ECS Transactions; Vol. 75, No. 14). Electrochemical Society Inc.. https://doi.org/10.1149/07514.0717ecst

First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst. / Nanba, Y.; Rivera, D. S.; Ishimoto, T.; Koyama, Michihisa.

Polymer Electrolyte Fuel Cells 16, PEFC 16. ed. / D. J. Jones; F. N. Buchi; B. S. Pivovar; T. F. Fuller; A. Z. Weber; L. Zhuang; C. Coutanceau; P. N. Pintauro; K. E. Ayers; V. K. Ramani; P. Strasser; R. A. Mantz; S. R. Narayanan; S. Mitsushima; T. J. Schmidt; S. G. Sun; H. Uchida; H. A. Gasteiger; K. Swider-Lyons; J. M. Fenton; Y. T. Kim; K. A. Perry; P. Shirvanian; K. Shinohara. 14. ed. Electrochemical Society Inc., 2016. p. 717-721 (ECS Transactions; Vol. 75, No. 14).

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

Nanba, Y, Rivera, DS, Ishimoto, T & Koyama, M 2016, First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst. in DJ Jones, FN Buchi, BS Pivovar, TF Fuller, AZ Weber, L Zhuang, C Coutanceau, PN Pintauro, KE Ayers, VK Ramani, P Strasser, RA Mantz, SR Narayanan, S Mitsushima, TJ Schmidt, SG Sun, H Uchida, HA Gasteiger, K Swider-Lyons, JM Fenton, YT Kim, KA Perry, P Shirvanian & K Shinohara (eds), Polymer Electrolyte Fuel Cells 16, PEFC 16. 14 edn, ECS Transactions, no. 14, vol. 75, Electrochemical Society Inc., pp. 717-721, Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting, Honolulu, United States, 10/2/16. https://doi.org/10.1149/07514.0717ecst
Nanba Y, Rivera DS, Ishimoto T, Koyama M. First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst. In Jones DJ, Buchi FN, Pivovar BS, Fuller TF, Weber AZ, Zhuang L, Coutanceau C, Pintauro PN, Ayers KE, Ramani VK, Strasser P, Mantz RA, Narayanan SR, Mitsushima S, Schmidt TJ, Sun SG, Uchida H, Gasteiger HA, Swider-Lyons K, Fenton JM, Kim YT, Perry KA, Shirvanian P, Shinohara K, editors, Polymer Electrolyte Fuel Cells 16, PEFC 16. 14 ed. Electrochemical Society Inc. 2016. p. 717-721. (ECS Transactions; 14). https://doi.org/10.1149/07514.0717ecst
Nanba, Y. ; Rivera, D. S. ; Ishimoto, T. ; Koyama, Michihisa. / First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst. Polymer Electrolyte Fuel Cells 16, PEFC 16. editor / D. J. Jones ; F. N. Buchi ; B. S. Pivovar ; T. F. Fuller ; A. Z. Weber ; L. Zhuang ; C. Coutanceau ; P. N. Pintauro ; K. E. Ayers ; V. K. Ramani ; P. Strasser ; R. A. Mantz ; S. R. Narayanan ; S. Mitsushima ; T. J. Schmidt ; S. G. Sun ; H. Uchida ; H. A. Gasteiger ; K. Swider-Lyons ; J. M. Fenton ; Y. T. Kim ; K. A. Perry ; P. Shirvanian ; K. Shinohara. 14. ed. Electrochemical Society Inc., 2016. pp. 717-721 (ECS Transactions; 14).
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