Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface
<p dir="ltr">Methane conversion offers hydrocarbon building blocks of high market value, which are easier to transport than natural gas. Under non-oxidative conditions, the process can also produce clean hydrogen fuel. In this study, we explored the catalytic dehydrogenation of metha...
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| مؤلفون آخرون: | , , |
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2022
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| _version_ | 1864513535817547776 |
|---|---|
| author | Ismail Badran (1989553) |
| author2 | Najamus Sahar Riyaz (17563272) Amjad M. Shraim (14156922) Nashaat N. Nassar (1308663) |
| author2_role | author author author |
| author_facet | Ismail Badran (1989553) Najamus Sahar Riyaz (17563272) Amjad M. Shraim (14156922) Nashaat N. Nassar (1308663) |
| author_role | author |
| dc.creator.none.fl_str_mv | Ismail Badran (1989553) Najamus Sahar Riyaz (17563272) Amjad M. Shraim (14156922) Nashaat N. Nassar (1308663) |
| dc.date.none.fl_str_mv | 2022-05-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.comptc.2022.113689 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Density_functional_theory_study_on_the_catalytic_dehydrogenation_of_methane_on_MoO_sub_3_sub_0_1_0_surface/24745776 |
| 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 Theoretical and computational chemistry MoO3 surface Methane conversion Dehydroaromatization C--- H activation DFT |
| dc.title.none.fl_str_mv | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Methane conversion offers hydrocarbon building blocks of high market value, which are easier to transport than natural gas. Under non-oxidative conditions, the process can also produce clean hydrogen fuel. In this study, we explored the catalytic dehydrogenation of methane on molybdenum oxide (MoO<sub>3</sub>) surface. Periodic density functional theory calculations were performed to study the adsorption of CH<sub>4</sub> on two different supercells of the MoO<sub>3</sub> (010) surface. It was found that CH<sub>4</sub> adsorption was more favorable on a smooth surface constructed of Mo and O network, rather than a surface made with dangling O atoms as thought before. A reaction mechanism for hydrogen formation was then proposed. The first energy barrier for the H-abstraction step was calculated to be 66.4 kJ/mol, which is lower than previously reported values obtained for simple Mo<sub>x</sub>Oy clusters. The reactions were discussed using the two-state reactivity approach, where different electronic states can play a role in the H-abstraction step. The mechanism also showed the formation of methyl radicals and ethylene, in addition to molecular hydrogen.</p><h2>Other Information</h2><p dir="ltr">Published in: Computational and Theoretical Chemistry<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.comptc.2022.113689" target="_blank">https://dx.doi.org/10.1016/j.comptc.2022.113689</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_a282486d2b32ba70c8c50d897d60f49c |
| identifier_str_mv | 10.1016/j.comptc.2022.113689 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24745776 |
| publishDate | 2022 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surfaceIsmail Badran (1989553)Najamus Sahar Riyaz (17563272)Amjad M. Shraim (14156922)Nashaat N. Nassar (1308663)Chemical sciencesPhysical chemistryTheoretical and computational chemistryMoO3 surfaceMethane conversionDehydroaromatizationC--- H activationDFT<p dir="ltr">Methane conversion offers hydrocarbon building blocks of high market value, which are easier to transport than natural gas. Under non-oxidative conditions, the process can also produce clean hydrogen fuel. In this study, we explored the catalytic dehydrogenation of methane on molybdenum oxide (MoO<sub>3</sub>) surface. Periodic density functional theory calculations were performed to study the adsorption of CH<sub>4</sub> on two different supercells of the MoO<sub>3</sub> (010) surface. It was found that CH<sub>4</sub> adsorption was more favorable on a smooth surface constructed of Mo and O network, rather than a surface made with dangling O atoms as thought before. A reaction mechanism for hydrogen formation was then proposed. The first energy barrier for the H-abstraction step was calculated to be 66.4 kJ/mol, which is lower than previously reported values obtained for simple Mo<sub>x</sub>Oy clusters. The reactions were discussed using the two-state reactivity approach, where different electronic states can play a role in the H-abstraction step. The mechanism also showed the formation of methyl radicals and ethylene, in addition to molecular hydrogen.</p><h2>Other Information</h2><p dir="ltr">Published in: Computational and Theoretical Chemistry<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.comptc.2022.113689" target="_blank">https://dx.doi.org/10.1016/j.comptc.2022.113689</a></p>2022-05-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.comptc.2022.113689https://figshare.com/articles/journal_contribution/Density_functional_theory_study_on_the_catalytic_dehydrogenation_of_methane_on_MoO_sub_3_sub_0_1_0_surface/24745776CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/247457762022-05-01T00:00:00Z |
| spellingShingle | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface Ismail Badran (1989553) Chemical sciences Physical chemistry Theoretical and computational chemistry MoO3 surface Methane conversion Dehydroaromatization C--- H activation DFT |
| status_str | publishedVersion |
| title | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface |
| title_full | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface |
| title_fullStr | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface |
| title_full_unstemmed | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface |
| title_short | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface |
| title_sort | Density functional theory study on the catalytic dehydrogenation of methane on MoO<sub>3</sub> (0 1 0) surface |
| topic | Chemical sciences Physical chemistry Theoretical and computational chemistry MoO3 surface Methane conversion Dehydroaromatization C--- H activation DFT |