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Dissociative Oxygen Reduction Reaction Mechanism on the Neighboring Active Sites of a Boron-Doped Pyrolyzed Fe-N-C Catalyst
Saputro A.G.a, Fajrial A.K.b, Maulana A.L.a, Fathurrahman F.a, Agusta M.K.a, Akbar F.T.a, Dipojono H.K.a
a Advanced Functional Materials Research Group, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b Department of Mechanical Engineering, University of Colorado, Boulder, 80309, United States
[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]© 2020 American Chemical Society.We study the oxygen reduction reaction (ORR) mechanism on the neighboring active sites of a B-doped pyrolyzed Fe-N-C catalyst using a combination of density functional theory-based calculations and microkinetic simulations. The structure of the neighboring FeN4 and B-doped active sites facilitates the O2 side-on adsorption for a facile dissociation process. This situation gives the B-doped catalyst system a flexibility to access both associative and dissociative reduction mechanisms. Such a mechanism does not exist in the undoped catalyst system because its dissociative mechanism is greatly hindered by the high activation energy for the O2 dissociation reaction. The lowest calculated ORR overpotentials for the B-doped catalyst system through the associative and dissociative reduction mechanisms are 0.74 and 0.65 V, respectively. The ease of access to the dissociative reduction mechanism improves the ORR overpotential of the catalyst by a0.1 V with respect to the associative reduction mechanism. These results demonstrate the origin of superior performance of the B-doped pyrolyzed Fe-N-C catalyst system, which has been observed from experiments.[/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]Catalyst system,Dissociation process,Dissociation reactions,Dissociative mechanisms,High activation energy,Overpotential,Oxygen Reduction,Reduction mechanisms[/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][/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]This work is supported by the Directorate of Higher Education, Ministry of Research Technology and Higher Education (RISTEKDIKTI), Republic of Indonesia under grant scheme “Penelitian Dasar Unggulan Perguruan Tinggi 2019” and World Class University (WCU) Program managed by Institut Teknologi Bandung. All calculations were performed using the High-Performance Computer facility at the Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung.[/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/10.1021/acs.jpcc.0c00632[/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]