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Frank J. Owens, Density Functional Modeling OF Boron Doped Carbon Nano-Structures as Catalysts in Fuel Cells; Advanced NanoMaterials and Technologies for Energy Sector; 2017:1(1): 39-46
The dissociation of O2 and HO2 are important reactions that occur at the cathode of fuel cells and require catalysts to proceed. There is a need to replace the presently used platinum catalyst with less expensive materials. Recently a boron doped armchair graphene ribbon has been shown by cyclic voltammetry to be a potential catalyst to replace platinum. However, the reaction catalyzed was not identified. Density functional calculations are used to show the reaction catalyzed is likely dissociation of HO2. The modeling is also used to show that other boron doped carbon nanostructures such as zigzag carbon nanotubes could be potential catalysts. The calculation shows that none of the boron doped carbon nanostructures can catalyze the dissociation of O2.