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Boron and Nitrogen Co-doping Configuration on Pyrolyzed Fe-N4/C Catalyst
Fajrial A.K.a, Abdulkarim M.F.a, Saputro A.G.a, Agusta M.K.a, Nugrahaa, Dipojono H.K.a
a Engineering Physics Research Group, Bandung Institute of Technology, Bandung, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2017 The Authors.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.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]B-N co-doping,Catalytic performance,Energy calculation,Fuel cell cathodes,Non-precious metal catalysts,NPMC,Oxygen reduction reaction,Stable Configuration[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]BN co-doping,Density Functional Theory,NPMC,Pyrolyzed Fe-N/C catalyst[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1016/j.proeng.2017.03.028[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]