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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...
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