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

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

doi:10.1149/07514.0717ecst

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 proceeding › Conference contribution

2 Citations (Scopus)

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 language	English
Title of host publication	Polymer Electrolyte Fuel Cells 16, PEFC 16
Editors	D. 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
Publisher	Electrochemical Society Inc.
Pages	717-721
Number of pages	5
Edition	14
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
DOIs	https://doi.org/10.1149/07514.0717ecst
Publication status	Published - 2016
Event	Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting - Honolulu, United States Duration: Oct 2 2016 → Oct 7 2016

Publication series

Name	ECS Transactions
Number	14
Volume	75
ISSN (Print)	1938-6737
ISSN (Electronic)	1938-5862

Other

Other	Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting
Country/Territory	United States
City	Honolulu
Period	10/2/16 → 10/7/16

All Science Journal Classification (ASJC) codes

Engineering(all)

Access to Document

10.1149/07514.0717ecst

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, 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 (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. et al.
Polymer Electrolyte Fuel Cells 16, PEFC 16. ed. / D. 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. 14. ed. Electrochemical Society Inc., 2016. p. 717-721 (ECS Transactions; Vol. 75, No. 14).

Research output: Chapter in Book/Report/Conference proceeding › Conference 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, H Uchida, HA Gasteiger, K Swider-Lyons, FN Buchi, PN Pintauro, BS Pivovar, KE Ayers, KA Perry, P Shirvanian, AZ Weber, VK Ramani, P Strasser, RA Mantz, K Shinohara, S Mitsushima, C Coutanceau, JM Fenton, TJ Schmidt, TF Fuller, SR Narayanan, YT Kim, L Zhuang & SG Sun (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, Uchida H, Gasteiger HA, Swider-Lyons K, Buchi FN, Pintauro PN, Pivovar BS, Ayers KE, Perry KA, Shirvanian P, Weber AZ, Ramani VK, Strasser P, Mantz RA, Shinohara K, Mitsushima S, Coutanceau C, Fenton JM, Schmidt TJ, Fuller TF, Narayanan SR, Kim YT, Zhuang L, Sun SG, editors, Polymer Electrolyte Fuel Cells 16, PEFC 16. 14 ed. Electrochemical Society Inc. 2016. p. 717-721. (ECS Transactions; 14). doi: 10.1149/07514.0717ecst

Nanba, Y. ; Rivera, D. S. ; Ishimoto, T. et al. / First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst. Polymer Electrolyte Fuel Cells 16, PEFC 16. editor / D. 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. 14. ed. Electrochemical Society Inc., 2016. pp. 717-721 (ECS Transactions; 14).

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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.",

author = "Y. Nanba and Rivera, {D. S.} and T. Ishimoto and M. Koyama",

note = "Funding Information: Activities in INAMORI Frontier Research Center is supported by KYOCERA Co. Ltd. The part of the work is supported by ACCEL, Japan Science and Technology Agency. The calculations are conducted using the computer systems of Research Institute for Information Technology, Kyushu University. Publisher Copyright: {\textcopyright} 2016 The Electrochemical Society.; Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting ; Conference date: 02-10-2016 Through 07-10-2016",

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AU - Ishimoto, T.

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N1 - Funding Information: Activities in INAMORI Frontier Research Center is supported by KYOCERA Co. Ltd. The part of the work is supported by ACCEL, Japan Science and Technology Agency. The calculations are conducted using the computer systems of Research Institute for Information Technology, Kyushu University. Publisher Copyright: © 2016 The Electrochemical Society.

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AB - 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.

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ER -

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

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