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Development of Multi-scale Simulation Methods for Polymer Electrolyte Membrane Fuel Cell

Article of Honda R&D Technical Review Vol.24 No.1


It is expected that polymer electrolyte membrane fuel cells (PEMFC) will be increasingly used as the power plants of automobiles in the future due to their high thermodynamic efficiency utilizing electrochemical reaction. PEMFC have a detailed internal structure including electrode catalysts, and various phenomena interact in a complex manner across a wide range of scales within this structure. Particularly important phenomena are thought to be (1) the interaction between the elementary reactions and the adsorbates on the electrode catalysts, (2) proton hopping within the polymer electrolyte, and (3) condensation of water droplets within the micro-porous electrolyte. However, these phenomena are rooted in nano-scale mechanisms, so they have not been investigated in sufficient detail in past studies. This paper focused on these issues from a computational science perspective, created appropriate models of the PEMFC internal environment, and applied the dynamic Monte Carlo method to phenomenon (1), a quantum molecular dynamics method based on tight binding approximation to phenomenon (2), and a molecular dynamics with constant chemical potential method to phenomenon (3). The results confirmed that each computational approach effectively simulates the respective issue. In addition, the various effects were calculated in a coupled manner as a multi-scale model to enable these nano-scale phenomena to be reflected when calculating the PEMFC unit cell performance. The results showed that the above phenomena interact and influence the unit cell current-voltage characteristics.


Applied Energy, Vol. 88, p. 981–1007 (2011)
(2) Rai, V., Pitsch, H.: First-principles analysis of oxygen-containing adsorbates formed from the electrochemical discharge of water on Pt(111), Journal of Physical Chemistry C, Vol. 112, p. 9760-9768 (2008)
(3) Aryanpour, M. M., Rai, V., Pitsch, H.: Convergent iterative constrained variation algorithm for calculation of electron-transfer transition states, Journal of the Electrochemical Society, Vol. 153 (3), p. E52-E57 (2006)
(4) Rossmeisl, J., Nørskov, J. K.: Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111), Journal of Physical Chemistry B, Vol. 110, p. 21833-21839 (2006)
(5) Glasstone, S., Laidler, K., Eyring, H.: The theory of rate processes, McGraw-hill (1941)
(6) Agmon, N: The Grotthuss Mechanism, Chemical Physics Letter, Vol. 244, p. 456 (1995)
(7) Ueda, A.: Molecular simulation, - From classical to quantum methods -, Shokabo, Tokyo, 446 p. (2003) (in Japanese)
(8) Laasonen, K., Nieminen, R. M.: Molecular dynamics using the tight-binding approximation, Journal of Physics: Condens. Matter., Vol. 2, p. 1509-1520 (1990)
(9) Pople, J. A., J. Binkley, J. S., Seeger, R.: Theoretical models incorporating electron correlation, International Journal of Quantum Chemistry, Vol. 10, S10, p. 1–19 (1976)
(10) Klein, J., Kumacheva, E.: Confinement-Induced Phase Transitions in Simple Liquids, Science, Vol. 269, No. 5225, p. 816-819 (1995)
(11) Çağin, T., Pettitt, B. M.: Grand molecular dynamics: A method for open systems, Molecular Simulation, Vol. 6, No. 1, p. 5-26 (1991)
(12) Kim, S. H., Rai, V., Pitsch, H.: Multi-Scale Modeling of Catalyst Layers in PEM Fuel Cells Based on Dynamic Monte Carlo Method for Surface Reactions, 212th ECS Meeting, Abstract #512 (2007)
(13) Meng, S., Wang, E. G., Gao, S.: Water adsorption on metal surfaces: A general picture from density functional theory studies, Phys. Rev. B, Vol. 69, p. 195404 (2004)
(14) Wang, J. X., Markovic, N. M., Adzic, R. R.: Kinetic Analysis of Oxygen Reduction on Pt(111) in Acid Solutions: Intrinsic Kinetic Parameters and Anion Adsorption Effects, Journal of Physical Chemistry B, Vol. 108, p. 4127-4133 (2004)
(15) Markovic, N. M., Adzic, R. R., Cahan, B. D., Yeager, E. B.: Structural effects in electrocatalysis: oxygen reduction on platinum low index single-crystal surfaces in perchloric acid solutions, Journal of Electroanalytical Chemistry, Vol. 377, p. 249-259 (1994)
(16) Zawodzinski, T. A., Neeman, M., Sillerud, L. O., Gottesfeld, S.: Determination of water diffusion coefficients in perfluorosulfonate ionomeric membranes, Journal of Physical Chemistry, Vol. 95, p. 6040-6044 (1991)
(17) Zhou, X., Chen, Z., Delgado, F., Brenner, D., Srivastava, R.: Atomistic Simulation of Conduction and Diffusion Processes in Nafion Polymer Electrolyte and Experimental Validation, Journal of the Electrochemical Society, Vol. 154, p. B82-B87 (2007)
(18) Werder, T., Walther, J. H., Jaffe, R. L., Halicioglu, T., Koumoutsakos, P.: On the Water- Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes, J. Phys. Chem. B, Vol. 107, p. 1345-1352 (2003)
(19) Wang, C. Y.: Fundamental Models for Fuel Cell Engineering, Chemical Reviews, Vol. 104, p. 4727-4766 (2004)
(20) Ferziger, J. H., Peric, M.: Computational Methods for Fluid Dynamics, Springer (1997)
(21) Gasteiger, H. A., Kocha, S. S., Sompalli, B., Wagner, F. T.: Activity benchmarks and requirements for Pt. Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs, Applied Catalysis B: Environmental, Vol. 56, p. 9-35 (2005)
(22) Tsushima, S., Ikeda, T., Koido, T., Hirai, S.: Investigation of Water Distribution in a Membrane in an Operating PEMFC by Environmental MRI, Journal of the Electrochemical Society, Vol. 157, Iss. 12, p. B1814-B1818 (2010)
(23) Springer, T. E., Zawodzinski, T. A., Gottesfeld, S.: Polymer Electrolyte Fuel Cell Model, J. Electrochem. Soc., Vol. 138, No. 8, p. 2334-2342 (1991)

Author (organization or company)

Tetsuya KOIDO(Fundamental Technology Research Center)、Katsunori MAKINO(Fundamental Technology Research Center)、Yuki ITO(Fundamental Technology Research Center)、Nobuhiro KUSUMI(Fundamental Technology Research Center)、Mahito CHIBA(Fundamental Technology Research Center)

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