Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution

T. Matsuda; K. Kobayashi; T. Mabuchi; G. Inoue; T. Tokumasu

doi:10.1149/09809.0187ecst

Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution

T. Matsuda, K. Kobayashi, T. Mabuchi, G. Inoue, T. Tokumasu

IFS - Nanoscale Flow Research Division

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Citations (Scopus)

Abstract

To spread polymer electrolyte fuel cells, improving the cell performance is required. The cell performance depends on various factors. One of the factors that lowers cell performance is proton transport resistance in catalyst layers. Catalyst layers have multiscale structures which influence on proton transport resistance. In this study, to investigate the relationship between structures of catalyst layers and cell performances, mass transport and chemical reactions are calculated in the 3D catalyst layer models. The information about the ionomer thickness dependence on the diffusion coefficient of protons based on the molecular dynamics simulation is introduced to transport calculation in order to analyze nanoscale structure influence on the cell performance. As a result, we have found that the output voltage increases over the whole range of current density with increasing ionomer/carbon ratio considering ionomer thickness dependence. This result suggests that the nanoscale structure in catalyst layer has a large influence on the cell performance. Furthermore, cell performance analysis with ionomer thickness distribution based on experimental values is conduced in this study. The result suggests that contribution of nanoscale proton transport characteristic increases by improving the ionomer distribution model.

Original language	English
Title of host publication	PRiME 2020
Subtitle of host publication	Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20)
Editors	K. Swider-Lyons, H. Uchida, P. N. Pintauro, W. Mustain, F. Buechi, B. S. Pivovar, C. A. Rice, J. M. Fenton, P. Strasser, K. E. Ayers, A. Z. Weber, R. A. Mantz, H. Xu, S. Mitsushima, E. Kjeang, T. J. Schmidt, B. Lakshmanan, A. Kusoglu, H. Jia, D. J. Jones, D. H. Ha, S. K. Kim
Publisher	IOP Publishing Ltd.
Pages	187-196
Number of pages	10
Edition	9
ISBN (Electronic)	9781607689041
DOIs	https://doi.org/10.1149/09809.0187ecst
Publication status	Published - 2020
Event	Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200 - Honolulu, United States Duration: 2020 Oct 4 → 2020 Oct 9

Publication series

Name	ECS Transactions
Number	9
Volume	98
ISSN (Print)	1938-6737
ISSN (Electronic)	1938-5862

Conference

Conference	Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200
Country/Territory	United States
City	Honolulu
Period	20/10/4 → 20/10/9

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10.1149/09809.0187ecst

Cite this

Matsuda, T., Kobayashi, K., Mabuchi, T., Inoue, G., & Tokumasu, T. (2020). Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution. In K. Swider-Lyons, H. Uchida, P. N. Pintauro, W. Mustain, F. Buechi, B. S. Pivovar, C. A. Rice, J. M. Fenton, P. Strasser, K. E. Ayers, A. Z. Weber, R. A. Mantz, H. Xu, S. Mitsushima, E. Kjeang, T. J. Schmidt, B. Lakshmanan, A. Kusoglu, H. Jia, D. J. Jones, D. H. Ha, ... S. K. Kim (Eds.), PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20) (9 ed., pp. 187-196). (ECS Transactions; Vol. 98, No. 9). IOP Publishing Ltd.. https://doi.org/10.1149/09809.0187ecst

Matsuda, T. ; Kobayashi, K. ; Mabuchi, T. et al. / Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution. PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). editor / K. Swider-Lyons ; H. Uchida ; P. N. Pintauro ; W. Mustain ; F. Buechi ; B. S. Pivovar ; C. A. Rice ; J. M. Fenton ; P. Strasser ; K. E. Ayers ; A. Z. Weber ; R. A. Mantz ; H. Xu ; S. Mitsushima ; E. Kjeang ; T. J. Schmidt ; B. Lakshmanan ; A. Kusoglu ; H. Jia ; D. J. Jones ; D. H. Ha ; S. K. Kim. 9. ed. IOP Publishing Ltd., 2020. pp. 187-196 (ECS Transactions; 9).

@inproceedings{4a002a21ef1d468bba4544f2a5d2f62b,

title = "Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution",

abstract = "To spread polymer electrolyte fuel cells, improving the cell performance is required. The cell performance depends on various factors. One of the factors that lowers cell performance is proton transport resistance in catalyst layers. Catalyst layers have multiscale structures which influence on proton transport resistance. In this study, to investigate the relationship between structures of catalyst layers and cell performances, mass transport and chemical reactions are calculated in the 3D catalyst layer models. The information about the ionomer thickness dependence on the diffusion coefficient of protons based on the molecular dynamics simulation is introduced to transport calculation in order to analyze nanoscale structure influence on the cell performance. As a result, we have found that the output voltage increases over the whole range of current density with increasing ionomer/carbon ratio considering ionomer thickness dependence. This result suggests that the nanoscale structure in catalyst layer has a large influence on the cell performance. Furthermore, cell performance analysis with ionomer thickness distribution based on experimental values is conduced in this study. The result suggests that contribution of nanoscale proton transport characteristic increases by improving the ionomer distribution model.",

author = "T. Matsuda and K. Kobayashi and T. Mabuchi and G. Inoue and T. Tokumasu",

note = "Funding Information: This research was supported by the New Energy and Industrial Technology Development Organization (NEDO) of Japan and the Promotion of Science (JSPS) KAKENHI Grant no. 18H01364. We used the integrated supercomputation system at the Institute of Fluid Science of Tohoku University. Publisher Copyright: {\textcopyright} The Electrochemical Society; Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200 ; Conference date: 04-10-2020 Through 09-10-2020",

year = "2020",

doi = "10.1149/09809.0187ecst",

language = "English",

series = "ECS Transactions",

publisher = "IOP Publishing Ltd.",

number = "9",

pages = "187--196",

editor = "K. Swider-Lyons and H. Uchida and Pintauro, {P. N.} and W. Mustain and F. Buechi and Pivovar, {B. S.} and Rice, {C. A.} and Fenton, {J. M.} and P. Strasser and Ayers, {K. E.} and Weber, {A. Z.} and Mantz, {R. A.} and H. Xu and S. Mitsushima and E. Kjeang and Schmidt, {T. J.} and B. Lakshmanan and A. Kusoglu and H. Jia and Jones, {D. J.} and Ha, {D. H.} and Kim, {S. K.}",

booktitle = "PRiME 2020",

address = "United Kingdom",

edition = "9",

}

Matsuda, T, Kobayashi, K, Mabuchi, T, Inoue, G & Tokumasu, T 2020, Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution. in K Swider-Lyons, H Uchida, PN Pintauro, W Mustain, F Buechi, BS Pivovar, CA Rice, JM Fenton, P Strasser, KE Ayers, AZ Weber, RA Mantz, H Xu, S Mitsushima, E Kjeang, TJ Schmidt, B Lakshmanan, A Kusoglu, H Jia, DJ Jones, DH Ha & SK Kim (eds), PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). 9 edn, ECS Transactions, no. 9, vol. 98, IOP Publishing Ltd., pp. 187-196, Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200, Honolulu, United States, 20/10/4. https://doi.org/10.1149/09809.0187ecst

Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution. / Matsuda, T.; Kobayashi, K.; Mabuchi, T. et al.
PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). ed. / K. Swider-Lyons; H. Uchida; P. N. Pintauro; W. Mustain; F. Buechi; B. S. Pivovar; C. A. Rice; J. M. Fenton; P. Strasser; K. E. Ayers; A. Z. Weber; R. A. Mantz; H. Xu; S. Mitsushima; E. Kjeang; T. J. Schmidt; B. Lakshmanan; A. Kusoglu; H. Jia; D. J. Jones; D. H. Ha; S. K. Kim. 9. ed. IOP Publishing Ltd., 2020. p. 187-196 (ECS Transactions; Vol. 98, No. 9).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution

AU - Matsuda, T.

AU - Kobayashi, K.

AU - Mabuchi, T.

AU - Inoue, G.

AU - Tokumasu, T.

N1 - Funding Information: This research was supported by the New Energy and Industrial Technology Development Organization (NEDO) of Japan and the Promotion of Science (JSPS) KAKENHI Grant no. 18H01364. We used the integrated supercomputation system at the Institute of Fluid Science of Tohoku University. Publisher Copyright: © The Electrochemical Society

PY - 2020

Y1 - 2020

N2 - To spread polymer electrolyte fuel cells, improving the cell performance is required. The cell performance depends on various factors. One of the factors that lowers cell performance is proton transport resistance in catalyst layers. Catalyst layers have multiscale structures which influence on proton transport resistance. In this study, to investigate the relationship between structures of catalyst layers and cell performances, mass transport and chemical reactions are calculated in the 3D catalyst layer models. The information about the ionomer thickness dependence on the diffusion coefficient of protons based on the molecular dynamics simulation is introduced to transport calculation in order to analyze nanoscale structure influence on the cell performance. As a result, we have found that the output voltage increases over the whole range of current density with increasing ionomer/carbon ratio considering ionomer thickness dependence. This result suggests that the nanoscale structure in catalyst layer has a large influence on the cell performance. Furthermore, cell performance analysis with ionomer thickness distribution based on experimental values is conduced in this study. The result suggests that contribution of nanoscale proton transport characteristic increases by improving the ionomer distribution model.

AB - To spread polymer electrolyte fuel cells, improving the cell performance is required. The cell performance depends on various factors. One of the factors that lowers cell performance is proton transport resistance in catalyst layers. Catalyst layers have multiscale structures which influence on proton transport resistance. In this study, to investigate the relationship between structures of catalyst layers and cell performances, mass transport and chemical reactions are calculated in the 3D catalyst layer models. The information about the ionomer thickness dependence on the diffusion coefficient of protons based on the molecular dynamics simulation is introduced to transport calculation in order to analyze nanoscale structure influence on the cell performance. As a result, we have found that the output voltage increases over the whole range of current density with increasing ionomer/carbon ratio considering ionomer thickness dependence. This result suggests that the nanoscale structure in catalyst layer has a large influence on the cell performance. Furthermore, cell performance analysis with ionomer thickness distribution based on experimental values is conduced in this study. The result suggests that contribution of nanoscale proton transport characteristic increases by improving the ionomer distribution model.

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U2 - 10.1149/09809.0187ecst

DO - 10.1149/09809.0187ecst

M3 - Conference contribution

AN - SCOPUS:85092668094

T3 - ECS Transactions

SP - 187

EP - 196

BT - PRiME 2020

A2 - Swider-Lyons, K.

A2 - Uchida, H.

A2 - Pintauro, P. N.

A2 - Mustain, W.

A2 - Buechi, F.

A2 - Pivovar, B. S.

A2 - Rice, C. A.

A2 - Fenton, J. M.

A2 - Strasser, P.

A2 - Ayers, K. E.

A2 - Weber, A. Z.

A2 - Mantz, R. A.

A2 - Xu, H.

A2 - Mitsushima, S.

A2 - Kjeang, E.

A2 - Schmidt, T. J.

A2 - Lakshmanan, B.

A2 - Kusoglu, A.

A2 - Jia, H.

A2 - Jones, D. J.

A2 - Ha, D. H.

A2 - Kim, S. K.

PB - IOP Publishing Ltd.

T2 - Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200

Y2 - 4 October 2020 through 9 October 2020

ER -

Matsuda T, Kobayashi K, Mabuchi T, Inoue G, Tokumasu T. Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution. In Swider-Lyons K, Uchida H, Pintauro PN, Mustain W, Buechi F, Pivovar BS, Rice CA, Fenton JM, Strasser P, Ayers KE, Weber AZ, Mantz RA, Xu H, Mitsushima S, Kjeang E, Schmidt TJ, Lakshmanan B, Kusoglu A, Jia H, Jones DJ, Ha DH, Kim SK, editors, PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). 9 ed. IOP Publishing Ltd. 2020. p. 187-196. (ECS Transactions; 9). doi: 10.1149/09809.0187ecst

Multiscale simulation of proton transport in the catalyst layer with consideration of ionomer thickness distribution

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