[vc_empty_space][vc_empty_space]
The investigation of the adsorption of thiophene on nimos surface: A density functional theory study
Prabowo W.A.E.a, Agusta M.K.a, Nugrahaa, Subagjoa, Lubis A.H.b, Dipojono H.K.a
a Department of Engineering Physics, Institut Teknologi Bandung, Indonesia
b Department of Electrical Engineering, Al Azhar Indonesia University, 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]In the last decades, research on hydrotreating processes has regularly been played an essential role in producing clean transportation fuels based international fuel standards. Hydrodesulfurization is one of the most important process in petroleum refinery industry because the limits of sulfur concentration in fuels are currently below 10 ppm. Molybdenum sulfides promoted by nickel or cobalt have been widely used as hydrotreating catalysts for the removal of sulfur from oil fractions. To uncover the physical phenomena responsible for the adsorption of thiophene on the NiMoS active edge sites, the electronic structure of the recommended material is investigated by using density functional theory. The minimum energy of thiophene on the vertical configuration is in bridge S-Mo sites which is about 1.76 eV. In horizontal cofiguration however is in hollow site and is at about 1.70 eV. © 2014 Springer Science+Business Media Dordrecht.[/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]Adsorption energies,Adsorption of thiophene,Density functional theory studies,Hydrotreating catalysts,NiMoS,Structure optimization,Sulfur concentrations,Vertical configurations[/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]Adsorption energy,Density functional theory,Hydrodesulfurization,NiMoS,Structure optimization,Thiophene[/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/10.1007/978-94-007-7684-5_3[/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]