Advanced

Process Based Large Scale Molecular Dynamic Simulation of a Fuel Cell Catalyst Layer

Xiao, Yu LU ; Yuan, Jinliang LU and Sundén, Bengt LU (2012) In Journal of the Electrochemical Society 159(3). p.251-258
Abstract
In this paper, a large scale molecular dynamic method for reconstruction of the catalyst layers (CLs) in proton exchange membrane fuel cells is developed as a systematic technique to provide an insight into the self-organized phenomena and the microscopic structure. The proposed Coarse-Grained (CG) method is developed and applied to the step formation process, which follows the preparation of the catalyst-coated membranes (CCMs). The fabrication process is mimicked and evaluated in details with consideration of the interactions of material components at a large scale. By choosing three sizes of the unit box, the relevant configurations of the equilibrium states are compared and analyzed. Furthermore, the primary pores of 2-10 nm in the... (More)
In this paper, a large scale molecular dynamic method for reconstruction of the catalyst layers (CLs) in proton exchange membrane fuel cells is developed as a systematic technique to provide an insight into the self-organized phenomena and the microscopic structure. The proposed Coarse-Grained (CG) method is developed and applied to the step formation process, which follows the preparation of the catalyst-coated membranes (CCMs). The fabrication process is mimicked and evaluated in details with consideration of the interactions of material components at a large scale. By choosing three sizes of the unit box, the relevant configurations of the equilibrium states are compared and analyzed. Furthermore, the primary pores of 2-10 nm in the agglomerates mainly consist of the channel space, which acts as the large networks and could be filled with liquid water. Moreover, various physical parameters are predicted and evaluated for four cases. The active Pt surface areas are also calculated by the current model, and then compared with the experimental data available in the literature. Finally, the pair correlation functions are employed to predict the distributions and hydrophobic properties of the components, providing the information on phase segregation and microscopic structure of the CLs. (C) 2011 The Electrochemical Society. [DOI: 10.1149/2.028203jes] All rights reserved. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of the Electrochemical Society
volume
159
issue
3
pages
251 - 258
publisher
The Electrochemical Society
external identifiers
  • wos:000299292100024
  • scopus:84857424146
ISSN
0013-4651
DOI
10.1149/2.028203jes
language
English
LU publication?
yes
id
0ec9d5ae-d744-4943-b730-1b44cc6b0f30 (old id 2355108)
date added to LUP
2012-02-24 09:12:59
date last changed
2017-03-12 03:03:34
@article{0ec9d5ae-d744-4943-b730-1b44cc6b0f30,
  abstract     = {In this paper, a large scale molecular dynamic method for reconstruction of the catalyst layers (CLs) in proton exchange membrane fuel cells is developed as a systematic technique to provide an insight into the self-organized phenomena and the microscopic structure. The proposed Coarse-Grained (CG) method is developed and applied to the step formation process, which follows the preparation of the catalyst-coated membranes (CCMs). The fabrication process is mimicked and evaluated in details with consideration of the interactions of material components at a large scale. By choosing three sizes of the unit box, the relevant configurations of the equilibrium states are compared and analyzed. Furthermore, the primary pores of 2-10 nm in the agglomerates mainly consist of the channel space, which acts as the large networks and could be filled with liquid water. Moreover, various physical parameters are predicted and evaluated for four cases. The active Pt surface areas are also calculated by the current model, and then compared with the experimental data available in the literature. Finally, the pair correlation functions are employed to predict the distributions and hydrophobic properties of the components, providing the information on phase segregation and microscopic structure of the CLs. (C) 2011 The Electrochemical Society. [DOI: 10.1149/2.028203jes] All rights reserved.},
  author       = {Xiao, Yu and Yuan, Jinliang and Sundén, Bengt},
  issn         = {0013-4651},
  language     = {eng},
  number       = {3},
  pages        = {251--258},
  publisher    = {The Electrochemical Society},
  series       = {Journal of the Electrochemical Society},
  title        = {Process Based Large Scale Molecular Dynamic Simulation of a Fuel Cell Catalyst Layer},
  url          = {http://dx.doi.org/10.1149/2.028203jes},
  volume       = {159},
  year         = {2012},
}