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Density functional theory (DFT) calculations can be used to help elucidate the structures of active sites on the surface of fuel cell cathode catalysts, which are exceptionally difficult to identify by experimental techniques. The cathode catalysts were modeled in nitrogen‐, boron‐, sulfur‐, and phosphorus‐doped graphene basal planes. Dually‐doped graphene structures combining nitrogen with phosphorus...
Molecular oxygen chemisorption on the edge sites of nitrogen, boron, or oxygen doped and non‐doped carbon has been studied by means of density functional theory in order to obtain a better insight into the first step of the oxygen reduction reaction (ORR) in fuel cells. The calculated chemisorption energies enabled us to evaluate thermodynamic favorability of the chemisorption products, and the activation...
The mechanical behavior under compression for a number of gas diffusion layers (GDLs) and a sealing gasket used in proton exchange membrane fuel cells (PEMFCs) has been investigated. The results show that the stiffness of the carbon substrate increases with increasing polytetrafluoroethylene (PTFE) loading. Also, coating the carbon substrate with the microporous layer (MPL) significantly enhances...
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