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Density functional theory study of the adsorption of thiophene on NiMoS surface
Prabowo W.A.E.a, Kemal Agusta M.a, Nugraha S.a, Lubis A.H.b, Dipojono H.K.a
a Department of Engineering Physics, Bandung Institute of Technology, 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 has regularly been intensified due mainly to reaching cleaner environmentally based international fuel standards. Among the processes used to refine petroleum cuts, hydrodesulfurization (HDS) is a key process to reduce sulfur contents in diesel and gasoline below 10 ppm. Transition metal sulfide catalysts such as MoS2 phase promoted by Ni(MoS) are known to be selective for the hydrodesulfurization reaction. The experimentally observed higher selectivity of NiMoS is explained on the basis of the reactants adsorption selectivity and the evaluation of the active edge energies with the adsorbed reactants. 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 (DFT). The adsorption energy of thiophene in the top site of Ni atom is – 12.94 kcal/mol or it is about -0.56 eV, while in the top site of Mo atom is -36.88 kcal/mol or it is about -1.5 eV. These findings are consistent with other theoretical calculations. We believe that it is responsible for the hydrodesulfurization reaction (HDS) and it will give additional insights of reducing sulfur contents.[/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,Adsorption selectivity,Density functional theory studies,Nimos,Physical phenomena,Theoretical calculations,Transition metal sulfides[/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]Density functional theory,Hydrodesulfurization (HDS),Nimos[/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][/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]