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First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe-N-C catalyst
Fajrial A.K.a, Saputro A.G.a, Agusta M.K.a, Rusydi F.b, Nugrahaa, Dipojono H.K.a
a Engineering Physics Research Group, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b Theoretical Physics Research Group, Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Surabaya, 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]© the Owner Societies.We study the adsorption and the dissociation of O2 molecules on the active sites of a boron-doped pyrolyzed Fe-N-C catalyst using density functional theory. Initially, we determine the possible structure of the FeN4 active site of the pyrolyzed Fe-N-C catalyst doped with a boron atom by considering the presence of a nitrogen atom as a metal-free site. The most stable configuration of the structure occurs when the boron and nitrogen atoms coalesce with the FeN4 site forming a complex site. This structure has higher stability compared to the undoped FeN4 site. The doped FeN4 possesses the unique ability to adsorb an oxygen molecule in a side-on mode due to the presence of the boron-nitrogen pair acting as a supporting site. One O atom of the O2 molecule sticks strongly to the top of the iron atom, while the other binds with the boron atom. This O2 side-on adsorption stretches the O-O bond length by 15%. Furthermore, the examined catalyst surface can dissociate the oxygen molecule easily with only half the energy barrier of the undoped FeN4 structure.[/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, Republic of Indonesia under grant scheme ‘‘Penelitian Unggulan Perguruan Tinggi 2016’’. The authors would like to thank Prof. R. Maezono for the computer facilities at the Japan Advanced Institute of Science and Technology. F. R. wishes to thank in particular the Universitas Airlangga for the full support. A. K. F. and A. G. S. are deeply grateful to Dr F. Fathurrahman, N. I. Wirusanti, and Rizka Nur Fadilla for their insight and valuable discussions.[/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/c7cp02390a[/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]