Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction

The HDS reaction is one of the most important hydrotreating processes in petroleum refineries that use for removal of sulfur (S) compound from the crude oil. In this work, the adsorption of thiophene (C4H4S), benzothiophene (C8H6S), and hydrogen sulfide (H2S) on pure and transition metals (V, Ni, Co...

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Main Authors: Suparada Kamchompoo, Tanabat Mudchimo, Yutthana Wongnongwa, Manaschai Kunaseth, Siriporn Jungsuttiwong
Language:English
Published: Science Faculty of Chiang Mai University 2020
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Online Access:http://epg.science.cmu.ac.th/ejournal/dl.php?journal_id=10589
http://cmuir.cmu.ac.th/jspui/handle/6653943832/67346
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spelling th-cmuir.6653943832-673462020-04-02T14:45:04Z Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction Suparada Kamchompoo Tanabat Mudchimo Yutthana Wongnongwa Manaschai Kunaseth Siriporn Jungsuttiwong hydrodesulfurization transition metals doped niobium sulfide surface S-containing compounds hydrotreating processes The HDS reaction is one of the most important hydrotreating processes in petroleum refineries that use for removal of sulfur (S) compound from the crude oil. In this work, the adsorption of thiophene (C4H4S), benzothiophene (C8H6S), and hydrogen sulfide (H2S) on pure and transition metals (V, Ni, Co, Fe) doped niobium sulfide (NbS2) surface were investigated by density functional theory (DFT) calculations to further investigate the HDS reaction mechanism of S-containing compounds on this surface. The results show that in all case, the H2S, C4H4S and C8H6S preferred to adsorb on the metal edge sites (M-edge) of V doped NbS2 (V/NbS2) surface with adsorption energies (Eads) of -0.80, -0.79 and -1.38 eV, respectively. It was found that the C8H6S shows strongest adsorption energy because it exhibits significantly stronger π-interaction between C8H6S and V/NbS2 surface, compared to others. The understanding gained in the current study might be helpful in the development of active catalysts for the HDS reaction of S-containing compounds in petroleum oil production. 2020-04-02T14:45:04Z 2020-04-02T14:45:04Z 2020 Chiang Mai Journal of Science 47, 1 (January 2020), 195-206 0125-2526 http://epg.science.cmu.ac.th/ejournal/dl.php?journal_id=10589 http://cmuir.cmu.ac.th/jspui/handle/6653943832/67346 Eng Science Faculty of Chiang Mai University
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
language English
topic hydrodesulfurization
transition metals doped niobium sulfide surface
S-containing compounds
hydrotreating processes
spellingShingle hydrodesulfurization
transition metals doped niobium sulfide surface
S-containing compounds
hydrotreating processes
Suparada Kamchompoo
Tanabat Mudchimo
Yutthana Wongnongwa
Manaschai Kunaseth
Siriporn Jungsuttiwong
Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction
description The HDS reaction is one of the most important hydrotreating processes in petroleum refineries that use for removal of sulfur (S) compound from the crude oil. In this work, the adsorption of thiophene (C4H4S), benzothiophene (C8H6S), and hydrogen sulfide (H2S) on pure and transition metals (V, Ni, Co, Fe) doped niobium sulfide (NbS2) surface were investigated by density functional theory (DFT) calculations to further investigate the HDS reaction mechanism of S-containing compounds on this surface. The results show that in all case, the H2S, C4H4S and C8H6S preferred to adsorb on the metal edge sites (M-edge) of V doped NbS2 (V/NbS2) surface with adsorption energies (Eads) of -0.80, -0.79 and -1.38 eV, respectively. It was found that the C8H6S shows strongest adsorption energy because it exhibits significantly stronger π-interaction between C8H6S and V/NbS2 surface, compared to others. The understanding gained in the current study might be helpful in the development of active catalysts for the HDS reaction of S-containing compounds in petroleum oil production.
author Suparada Kamchompoo
Tanabat Mudchimo
Yutthana Wongnongwa
Manaschai Kunaseth
Siriporn Jungsuttiwong
author_facet Suparada Kamchompoo
Tanabat Mudchimo
Yutthana Wongnongwa
Manaschai Kunaseth
Siriporn Jungsuttiwong
author_sort Suparada Kamchompoo
title Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction
title_short Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction
title_full Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction
title_fullStr Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction
title_full_unstemmed Theoretical Study of Sulfur-containing Compounds Adsorption on Transition Metals (V, Ni, Co, Fe) Doped NbS2 Surface for Hydrodesulfurization Reaction
title_sort theoretical study of sulfur-containing compounds adsorption on transition metals (v, ni, co, fe) doped nbs2 surface for hydrodesulfurization reaction
publisher Science Faculty of Chiang Mai University
publishDate 2020
url http://epg.science.cmu.ac.th/ejournal/dl.php?journal_id=10589
http://cmuir.cmu.ac.th/jspui/handle/6653943832/67346
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