Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies

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  • KOYAMA Michihisa
    Inamori Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan CREST, Japan Science and Technology Agency K's Gobancho, 7, Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan International Institute for Carbon-Neutral Energy Research, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan
  • KOHNO Haruhiko
    Inamori Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan CREST, Japan Science and Technology Agency K's Gobancho, 7, Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan
  • OGURA Teppei
    CREST, Japan Science and Technology Agency K's Gobancho, 7, Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan International Research Center for Hydrogen Energy, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan
  • ISHIMOTO Takayoshi
    Inamori Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan CREST, Japan Science and Technology Agency K's Gobancho, 7, Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan

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Our recent applications of computational chemistry methods to practical issues in fuel cell technologies are reviewed in the manuscript; i.e., degradation of polymer electrolyte and platinum catalyst in a polymer electrolyte fuel cell (PEFC), development of platinum alternative catalyst for low temperature fuel cells, sulfur poisoning and microstructure optimization of solid oxide fuel cell anode. As degradation issues in PEFC, degradation mechanisms of polymer electrolyte from side chain and platinum dissolution from catalyst surface are clarified by using a density functional method. A novel metal-organic framework as a potential platinum alternative catalyst is studied and the ethanol oxidation pathway over the catalyst is clarified. Then the importance of subsurface sulfur to understand the experimentally-observed cell performance decrease by the sulfur impurity is pointed out. Finally, a microstructure-based index for designing microstructure with better overpotential characteristics is discussed on the basis of simulation data obtained for a number of different microstructures.

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