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Density Functional Study on the Formation of Sulfur-doped Configuration on the Active Site of Pyrolyzed Fe/N/C Catalyst
Saputro A.G.a, Fajrial A.K.a,b, Agusta M.K.a, Dipojono H.K.a
a Engineering Physics Research Group, Faculty of Industrial Technology, 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]© 2019 Published under licence by IOP Publishing Ltd.We study the formation of sulphur-doped configuration on the graphitic active site of pyrolyzed Fe/N/C catalyst by means of density functional theory (DFT) calculations. The active site of pyrolyzed Fe/N/C catalyst is modelled by graphitic-FeN4 structure. The most stable S-doped configuration is found when an S atom is directly bonded to one of N atom of the FeN4 site. Unfortunately, our calculation results indicate that the formation of S-doped configuration on graphitic FeN4 structure is energetically unfavourable. The incorporation of S-doping in the graphitic-FeN4 system induces strong geometrical reconstructions that breaks the planarity of the original 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]Active site,Calculation results,Density-functional study,Geometrical reconstruction,Original structures,Planarity,S-doped[/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 fully 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″.[/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/10.1088/1742-6596/1204/1/012119[/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]