Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies (宮本明先生退職記念特集号) Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies

Access this Article

Search this Article

Author(s)

Abstract

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.

Journal

  • Journal of Chemical Software

    Journal of Chemical Software 12(1), 1-7, 2013

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130003362969
  • NII NACSIS-CAT ID (NCID)
    AA11657986
  • Text Lang
    EN
  • ISSN
    1347-1767
  • NDL Article ID
    025189073
  • NDL Call No.
    Z74-C857
  • Data Source
    NDL  J-STAGE 
Page Top