Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface
<p dir="ltr">The adsorption and dissociation of H<sub>2</sub>S on Fe surface play a key role in carburization condition and a detailed understanding of the kinetics and rate-determining step of this process from an atomistic modeling perspective will help in understanding...
محفوظ في:
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| مؤلفون آخرون: | , , |
| منشور في: |
2020
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| الموضوعات: | |
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إضافة وسم
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| _version_ | 1864513557862809600 |
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| author | Salawu Omotayo Akande (9904027) |
| author2 | El Tayeb Bentria (9904024) Othmane Bouhali (8252544) Fedwa El-Mellouhi (2011099) |
| author2_role | author author author |
| author_facet | Salawu Omotayo Akande (9904027) El Tayeb Bentria (9904024) Othmane Bouhali (8252544) Fedwa El-Mellouhi (2011099) |
| author_role | author |
| dc.creator.none.fl_str_mv | Salawu Omotayo Akande (9904027) El Tayeb Bentria (9904024) Othmane Bouhali (8252544) Fedwa El-Mellouhi (2011099) |
| dc.date.none.fl_str_mv | 2020-12-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.apsusc.2020.147470 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Searching_for_the_rate_determining_step_of_the_H_sub_2_sub_S_reaction_on_Fe_110_surface/24225667 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Physical chemistry Physical sciences Condensed matter physics Adsorption Metal dusting Corrosion Hydrogen sulphide Catalyst Density functional theory |
| dc.title.none.fl_str_mv | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">The adsorption and dissociation of H<sub>2</sub>S on Fe surface play a key role in carburization condition and a detailed understanding of the kinetics and rate-determining step of this process from an atomistic modeling perspective will help in understanding better ways of mitigating metal dusting. Hence, we employed first-principles density functional theory with a correction for the long-range interactions to investigate H<sub>2</sub> reaction on Fe (110) surface. We probed the role of orientation of H<sub>2</sub>S on adsorption energetics, elementary pathways and dissociation barriers on Fe(110) surface. We report the geometries and energetics of an exhaustive set of molecular and fragmented states induced by the different orientations of H<sub>2</sub>S on Fe (110) surface. Our investigation further revealed that H<sub>2</sub>S can be either adsorbed as a molecule, as HS + H, or even as H/S/H atoms depending on the orientation of the molecule and the site of adsorption. In addition, we calculated the rate of adsorption and dissociation to resolve the competition between adsorption sites, and found that the complete decomposition can commence from either the long bridge or short bridge sites.</p><h2>Other Information</h2><p dir="ltr">Published in: Applied Surface Science<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.apsusc.2020.147470" target="_blank">https://dx.doi.org/10.1016/j.apsusc.2020.147470</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_e9ff491983c46d8e204e5f6e9206630b |
| identifier_str_mv | 10.1016/j.apsusc.2020.147470 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24225667 |
| publishDate | 2020 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surfaceSalawu Omotayo Akande (9904027)El Tayeb Bentria (9904024)Othmane Bouhali (8252544)Fedwa El-Mellouhi (2011099)Chemical sciencesPhysical chemistryPhysical sciencesCondensed matter physicsAdsorptionMetal dustingCorrosionHydrogen sulphideCatalystDensity functional theory<p dir="ltr">The adsorption and dissociation of H<sub>2</sub>S on Fe surface play a key role in carburization condition and a detailed understanding of the kinetics and rate-determining step of this process from an atomistic modeling perspective will help in understanding better ways of mitigating metal dusting. Hence, we employed first-principles density functional theory with a correction for the long-range interactions to investigate H<sub>2</sub> reaction on Fe (110) surface. We probed the role of orientation of H<sub>2</sub>S on adsorption energetics, elementary pathways and dissociation barriers on Fe(110) surface. We report the geometries and energetics of an exhaustive set of molecular and fragmented states induced by the different orientations of H<sub>2</sub>S on Fe (110) surface. Our investigation further revealed that H<sub>2</sub>S can be either adsorbed as a molecule, as HS + H, or even as H/S/H atoms depending on the orientation of the molecule and the site of adsorption. In addition, we calculated the rate of adsorption and dissociation to resolve the competition between adsorption sites, and found that the complete decomposition can commence from either the long bridge or short bridge sites.</p><h2>Other Information</h2><p dir="ltr">Published in: Applied Surface Science<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.apsusc.2020.147470" target="_blank">https://dx.doi.org/10.1016/j.apsusc.2020.147470</a></p>2020-12-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.apsusc.2020.147470https://figshare.com/articles/journal_contribution/Searching_for_the_rate_determining_step_of_the_H_sub_2_sub_S_reaction_on_Fe_110_surface/24225667CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/242256672020-12-01T00:00:00Z |
| spellingShingle | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface Salawu Omotayo Akande (9904027) Chemical sciences Physical chemistry Physical sciences Condensed matter physics Adsorption Metal dusting Corrosion Hydrogen sulphide Catalyst Density functional theory |
| status_str | publishedVersion |
| title | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface |
| title_full | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface |
| title_fullStr | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface |
| title_full_unstemmed | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface |
| title_short | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface |
| title_sort | Searching for the rate determining step of the H<sub>2</sub>S reaction on Fe (110) surface |
| topic | Chemical sciences Physical chemistry Physical sciences Condensed matter physics Adsorption Metal dusting Corrosion Hydrogen sulphide Catalyst Density functional theory |