Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction
<p dir="ltr">The heterogeneous metal-based molecular electrocatalyst can typically exhibit attractive features compared to its homogeneous analogue including recoverability and durability. As such, it is necessary to evaluate the electrocatalytic behavior of heterogenized molecular c...
محفوظ في:
| المؤلف الرئيسي: | |
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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_ | 1864513550790164480 |
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| author | Abdulilah Dawoud Bani-Yaseen (14152812) |
| author2 | Elkhansa Elbashier (14152815) |
| author2_role | author |
| author_facet | Abdulilah Dawoud Bani-Yaseen (14152812) Elkhansa Elbashier (14152815) |
| author_role | author |
| dc.creator.none.fl_str_mv | Abdulilah Dawoud Bani-Yaseen (14152812) Elkhansa Elbashier (14152815) |
| dc.date.none.fl_str_mv | 2020-04-01T18:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1038/s41598-020-62758-6 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Computational_Insights_on_the_Electrocatalytic_Behavior_of_Cp_Rh_Molecular_Catalysts_Immobilized_on_Graphene_for_Heterogeneous_Hydrogen_Evolution_Reaction/21598161 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Nanotechnology Information and computing sciences Applied computing Molecular Electrocatalysts Rhodium Complexes Nanographene-based Catalysts Electrocatalytic Behavior |
| dc.title.none.fl_str_mv | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">The heterogeneous metal-based molecular electrocatalyst can typically exhibit attractive features compared to its homogeneous analogue including recoverability and durability. As such, it is necessary to evaluate the electrocatalytic behavior of heterogenized molecular catalysts of interest toward gaining insights concerning the retainability of such behaviors while benefiting from heterogenization. In this work, we examined computationally the electrochemical properties of nanographene-based heterogenized molecular complexes of Rhodium. We assessed, as well, the electrocatalytic behavior of the heterogenized molecular catalyst for hydrogen evolution reaction (HER). Two electrochemical pathways were examined, namely one- and two-electron electrochemical reduction pathways. Interestingly, it is computationally demonstrated that [Rh<sup>III</sup>(Cp*)(phen)Cl]<sup>+</sup>-Gr can exhibit redox and electrocatalytic properties for HER that are comparable to its homogeneous analogue via a two-electron reduction pathway. On the other hand, the one-electron reduction pathway is notably found to be less favorable kinetically and thermodynamically. Furthermore, molecular insights are provided with respect to the HER employing molecular orbitals analyses and mechanistic aspects. Importantly, our findings may provide insights toward designing more efficient graphene-based molecular heterogeneous electrocatalysts for more efficient energy production.</p><h2>Other Information</h2><p dir="ltr">Published in: Scientific Reports<br>License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="http://dx.doi.org/10.1038/s41598-020-62758-6" target="_blank">http://dx.doi.org/10.1038/s41598-020-62758-6</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_2b0cef4a778325c236cc8e4264a94c2f |
| identifier_str_mv | 10.1038/s41598-020-62758-6 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/21598161 |
| publishDate | 2020 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution ReactionAbdulilah Dawoud Bani-Yaseen (14152812)Elkhansa Elbashier (14152815)EngineeringNanotechnologyInformation and computing sciencesApplied computingMolecular ElectrocatalystsRhodium ComplexesNanographene-based CatalystsElectrocatalytic Behavior<p dir="ltr">The heterogeneous metal-based molecular electrocatalyst can typically exhibit attractive features compared to its homogeneous analogue including recoverability and durability. As such, it is necessary to evaluate the electrocatalytic behavior of heterogenized molecular catalysts of interest toward gaining insights concerning the retainability of such behaviors while benefiting from heterogenization. In this work, we examined computationally the electrochemical properties of nanographene-based heterogenized molecular complexes of Rhodium. We assessed, as well, the electrocatalytic behavior of the heterogenized molecular catalyst for hydrogen evolution reaction (HER). Two electrochemical pathways were examined, namely one- and two-electron electrochemical reduction pathways. Interestingly, it is computationally demonstrated that [Rh<sup>III</sup>(Cp*)(phen)Cl]<sup>+</sup>-Gr can exhibit redox and electrocatalytic properties for HER that are comparable to its homogeneous analogue via a two-electron reduction pathway. On the other hand, the one-electron reduction pathway is notably found to be less favorable kinetically and thermodynamically. Furthermore, molecular insights are provided with respect to the HER employing molecular orbitals analyses and mechanistic aspects. Importantly, our findings may provide insights toward designing more efficient graphene-based molecular heterogeneous electrocatalysts for more efficient energy production.</p><h2>Other Information</h2><p dir="ltr">Published in: Scientific Reports<br>License: <a href="https://creativecommons.org/licenses/by/4.0" target="_blank">https://creativecommons.org/licenses/by/4.0</a><br>See article on publisher's website: <a href="http://dx.doi.org/10.1038/s41598-020-62758-6" target="_blank">http://dx.doi.org/10.1038/s41598-020-62758-6</a></p>2020-04-01T18:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1038/s41598-020-62758-6https://figshare.com/articles/journal_contribution/Computational_Insights_on_the_Electrocatalytic_Behavior_of_Cp_Rh_Molecular_Catalysts_Immobilized_on_Graphene_for_Heterogeneous_Hydrogen_Evolution_Reaction/21598161CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/215981612020-04-01T18:00:00Z |
| spellingShingle | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction Abdulilah Dawoud Bani-Yaseen (14152812) Engineering Nanotechnology Information and computing sciences Applied computing Molecular Electrocatalysts Rhodium Complexes Nanographene-based Catalysts Electrocatalytic Behavior |
| status_str | publishedVersion |
| title | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction |
| title_full | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction |
| title_fullStr | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction |
| title_full_unstemmed | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction |
| title_short | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction |
| title_sort | Computational Insights on the Electrocatalytic Behavior of [Cp*Rh] Molecular Catalysts Immobilized on Graphene for Heterogeneous Hydrogen Evolution Reaction |
| topic | Engineering Nanotechnology Information and computing sciences Applied computing Molecular Electrocatalysts Rhodium Complexes Nanographene-based Catalysts Electrocatalytic Behavior |