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On Modeling Development of Microscopic Spatial Structure for the Catalyst Layer in a Proton Exchange Membrane Fuel Cell

Xiao, Yu LU ; Yuan, Jinliang LU and Sundén, Bengt LU (2012) 9th International Conference on Fuel Cell Science, Engineering and Technology In Proceedings of the Asme 9th International Conference on Fuel Cell Science, Engineering, and Technology 2011 p.831-838
Abstract
The typical catalyst layers (CLs) in proton exchange membrane fuel cells (PEMFCs) are fabricated as random heterogeneous composites to meet the multifunctional requirements of transport phenomena and electrochemical activity. The employment of Pt nano-particles, carbonaceous substrates and Nafion ionomers in CLs allows effective diffusion of hydrogen and oxygen, transport and phase change of water, migration and diffusion of protons, migration of electrons to and from the catalytic sites, which is accompanied by the oxidation of hydrogen in anodes and the generation of water and heat in cathodes. Based on the coarse-grained (CG) molecular dynamics method, a systematic technique is developed to provide insight into the self-organization... (More)
The typical catalyst layers (CLs) in proton exchange membrane fuel cells (PEMFCs) are fabricated as random heterogeneous composites to meet the multifunctional requirements of transport phenomena and electrochemical activity. The employment of Pt nano-particles, carbonaceous substrates and Nafion ionomers in CLs allows effective diffusion of hydrogen and oxygen, transport and phase change of water, migration and diffusion of protons, migration of electrons to and from the catalytic sites, which is accompanied by the oxidation of hydrogen in anodes and the generation of water and heat in cathodes. Based on the coarse-grained (CG) molecular dynamics method, a systematic technique is developed to provide insight into the self-organization phenomena and the microscopic spatial structure of the CLs. The formation of a CL is simulated by considering the interactions of the Pt clusters, carbon slabs, Nafion ionomers, hydronium ions and water. Meanwhile, the morphologies of Pt clusters are presented and compared with three cases. Moreover, the pair correlation functions (PCFs) are employed to predict the distributions and hydrophilic properties of the components. Finally, the TPB features are shown at the nano-scale level, which provides deeper view to understand the Pt utilization in the CLs. (Less)
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author
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
in
Proceedings of the Asme 9th International Conference on Fuel Cell Science, Engineering, and Technology 2011
pages
831 - 838
publisher
American Society Of Mechanical Engineers (ASME)
conference name
9th International Conference on Fuel Cell Science, Engineering and Technology
external identifiers
  • wos:000320009200098
  • scopus:84881653462
ISBN
978-0-7918-5469-3
DOI
10.1115/FuelCell2011-54882
language
English
LU publication?
yes
id
b7d99006-1dc5-4b36-8b76-ae99421e2690 (old id 3979486)
date added to LUP
2013-09-06 11:59:56
date last changed
2017-06-04 04:41:21
@inproceedings{b7d99006-1dc5-4b36-8b76-ae99421e2690,
  abstract     = {The typical catalyst layers (CLs) in proton exchange membrane fuel cells (PEMFCs) are fabricated as random heterogeneous composites to meet the multifunctional requirements of transport phenomena and electrochemical activity. The employment of Pt nano-particles, carbonaceous substrates and Nafion ionomers in CLs allows effective diffusion of hydrogen and oxygen, transport and phase change of water, migration and diffusion of protons, migration of electrons to and from the catalytic sites, which is accompanied by the oxidation of hydrogen in anodes and the generation of water and heat in cathodes. Based on the coarse-grained (CG) molecular dynamics method, a systematic technique is developed to provide insight into the self-organization phenomena and the microscopic spatial structure of the CLs. The formation of a CL is simulated by considering the interactions of the Pt clusters, carbon slabs, Nafion ionomers, hydronium ions and water. Meanwhile, the morphologies of Pt clusters are presented and compared with three cases. Moreover, the pair correlation functions (PCFs) are employed to predict the distributions and hydrophilic properties of the components. Finally, the TPB features are shown at the nano-scale level, which provides deeper view to understand the Pt utilization in the CLs.},
  author       = {Xiao, Yu and Yuan, Jinliang and Sundén, Bengt},
  booktitle    = {Proceedings of the Asme 9th International Conference on Fuel Cell Science, Engineering, and Technology 2011},
  isbn         = {978-0-7918-5469-3},
  language     = {eng},
  pages        = {831--838},
  publisher    = {American Society Of Mechanical Engineers (ASME)},
  title        = {On Modeling Development of Microscopic Spatial Structure for the Catalyst Layer in a Proton Exchange Membrane Fuel Cell},
  url          = {http://dx.doi.org/10.1115/FuelCell2011-54882},
  year         = {2012},
}