[vc_empty_space][vc_empty_space]
Oxygen reduction reaction mechanism on a phosporus-doped pyrolyzed graphitic Fe/N/C catalyst
Dipojono H.K.a, Saputro A.G.a, Fajrial A.K.b, Agusta M.K.a, Akbar F.T.a, Rusydi F.c,d, Wicaksono D.H.B.e
a Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung Jl. Ganesha 10, Bandung, 40132, Indonesia
b Department of Mechanical Engineering, University of Colorado, Boulder, 80309
c Theoretical Physics Research Group, Department of Physics, Faculty of Science and Technology, Surabaya, 60115, Indonesia
d Research Center for Quantum Engineering Design, Airlangga University, Surabaya, 60115, Indonesia
e Department of Biomedical Engineering, Faculty of Life Sciences and Technology, Swiss German University, Tangerang, 15143, 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]© 2019 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.The oxygen reduction reaction (ORR) mechanism on the active sites of a phosphorus-doped pyrolyzed Fe/N/C catalyst is examined by using density functional theory based calculations. The introduction of the phosphorus dopant creates three initial possible active sites for the ORR i.e., FeN4, C-N and P-doped sites. In the presence of O2, the P-doped sites become passivated while the rest of the catalyst sites are still functional. The ORR profile for the associative mechanism (the O2 molecule is reduced from its molecular form) on the FeN4 site is practically unaffected by the presence of the neighboring PO site. However, the ORR profile for the dissociative mechanism (the O2 molecule is reduced from its dissociated form) on the FeN4 site is significantly improved as compared to that on the undoped Fe/N/C catalyst system. This phenomenon is mainly induced by the distortion of C-C networks due to the presence of the neighboring FeN4 and PO sites, which leads to the stabilization of the ∗OH adsorption state on the C atoms next to the FeN4 site.[/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][/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][{‘$’: ‘This work is supported by the Directorate of Higher Education, Ministry of Research Technology and Higher Education (RISTEKDIKTI)’}, {‘$’: ‘This work is supported by the Directorate of Higher Education, Ministry of Research Technology and Higher Education (RIS-TEKDIKTI), Republic of Indonesia under grant scheme ‘‘Penelitian Dasar Unggulan Perguruan Tinggi 2018’’. HKD and MKA appreciate support from RISTEKDIKTI through the ‘‘World Class Professor’’ program. 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/10.1039/c9nj02118c[/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]