Boron and Nitrogen Co-doping Configuration on Pyrolyzed Fe-N4/C Catalyst

Pyrolyzed transition metal nitrogen-containing complexes on carbon materials (TM-Nx/C) catalyst as Non-Precious Metal Catalyst (NPMC) in fuel cell cathode have a potential to substitute a Platinum-based catalystdespite the catalytic performance of the current pyrolyzed TM-Nx/C catalyst has not met those in Pt-based catalyst. Hence, the advancement of pyrolyzed TM-Nx/C catalyst is necessary to foster its performance. The previous study indicates that the interaction between metal-nitrogen complex (TM-Nx) and metal-free active sites of pyrolyzed TM-Nx/C catalyst existed and this interaction increased Oxygen Reduction Reaction (ORR) activity of the catalyst. In order to improve its performance, we propose to incorporate boron (B) dopant, which is known for its ability to tune the properties of carbon materials, on the surface of the catalyst. FeN4-graphene is employed to represent the TM-Nx/C catalyst. We performed energy calculation using Density Functional Theory (DFT) to identify the most stable configuration of the catalyst. We found that the location of the nitrogen (N) doping site in N-doped Fe-N4-graphene has no significant effects on the stability of the system. However, the stability of BNco-doped FeN4-graphene depends on the B doping site. We discovered that the formation of bonding between B and N results on the lowest energy of BN co-doped Fe-N4-graphene configuration.