Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study
<p dir="ltr">Molybdenum disulfide (MoS<sub>2</sub>) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should...
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| مؤلفون آخرون: | , , , , , , , , |
| منشور في: |
2021
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| _version_ | 1864513529397116928 |
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| author | Farhad Keivanimehr (17542272) |
| author2 | Sajjad Habibzadeh (5548580) Alireza Baghban (5159648) Amin Esmaeili (17541204) Ahmad Mohaddespour (17541948) Amin Hamed Mashhadzadeh (17541945) Mohammad Reza Ganjali (5500373) Mohammad Reza Saeb (3237825) Vanessa Fierro (1550617) Alain Celzard (1550605) |
| author2_role | author author author author author author author author author |
| author_facet | Farhad Keivanimehr (17542272) Sajjad Habibzadeh (5548580) Alireza Baghban (5159648) Amin Esmaeili (17541204) Ahmad Mohaddespour (17541948) Amin Hamed Mashhadzadeh (17541945) Mohammad Reza Ganjali (5500373) Mohammad Reza Saeb (3237825) Vanessa Fierro (1550617) Alain Celzard (1550605) |
| author_role | author |
| dc.creator.none.fl_str_mv | Farhad Keivanimehr (17542272) Sajjad Habibzadeh (5548580) Alireza Baghban (5159648) Amin Esmaeili (17541204) Ahmad Mohaddespour (17541948) Amin Hamed Mashhadzadeh (17541945) Mohammad Reza Ganjali (5500373) Mohammad Reza Saeb (3237825) Vanessa Fierro (1550617) Alain Celzard (1550605) |
| dc.date.none.fl_str_mv | 2021-02-17T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1038/s41598-021-83562-w |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Electrocatalytic_hydrogen_evolution_on_the_noble_metal-free_MoS_sub_2_sub_carbon_nanotube_heterostructure_a_theoretical_study/24717615 |
| 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 Engineering Materials engineering Electrocatalytic hydrogen MoS2/carbon theoretical study Hydrogen Evolution Reaction (HER) |
| dc.title.none.fl_str_mv | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Molybdenum disulfide (MoS<sub>2</sub>) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS<sub>2</sub> electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS<sub>2 </sub>and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS<sub>2</sub>/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS<sub>2</sub> with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS<sub>2</sub>. In addition, the energy barrier of HER process was calculated lower in MoS<sub>2</sub>/CNT, 0.024 eV, than in the MoS<sub>2</sub> monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS<sub>2</sub>.</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="https://dx.doi.org/10.1038/s41598-021-83562-w" target="_blank">https://dx.doi.org/10.1038/s41598-021-83562-w</a></p><p dir="ltr">Disclaimer: The University of Doha for Science and Technology replaced the now-former College of the North Atlantic-Qatar after an Amiri decision in 2022. UDST has become and first national applied University in Qatar; it is also second national University in the country.</p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_962b0a34f47c8af61910689c13f983bb |
| identifier_str_mv | 10.1038/s41598-021-83562-w |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24717615 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical studyFarhad Keivanimehr (17542272)Sajjad Habibzadeh (5548580)Alireza Baghban (5159648)Amin Esmaeili (17541204)Ahmad Mohaddespour (17541948)Amin Hamed Mashhadzadeh (17541945)Mohammad Reza Ganjali (5500373)Mohammad Reza Saeb (3237825)Vanessa Fierro (1550617)Alain Celzard (1550605)Chemical sciencesPhysical chemistryEngineeringMaterials engineeringElectrocatalytic hydrogenMoS2/carbontheoretical studyHydrogen Evolution Reaction (HER)<p dir="ltr">Molybdenum disulfide (MoS<sub>2</sub>) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS<sub>2</sub> electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS<sub>2 </sub>and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS<sub>2</sub>/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS<sub>2</sub> with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS<sub>2</sub>. In addition, the energy barrier of HER process was calculated lower in MoS<sub>2</sub>/CNT, 0.024 eV, than in the MoS<sub>2</sub> monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS<sub>2</sub>.</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="https://dx.doi.org/10.1038/s41598-021-83562-w" target="_blank">https://dx.doi.org/10.1038/s41598-021-83562-w</a></p><p dir="ltr">Disclaimer: The University of Doha for Science and Technology replaced the now-former College of the North Atlantic-Qatar after an Amiri decision in 2022. UDST has become and first national applied University in Qatar; it is also second national University in the country.</p>2021-02-17T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1038/s41598-021-83562-whttps://figshare.com/articles/journal_contribution/Electrocatalytic_hydrogen_evolution_on_the_noble_metal-free_MoS_sub_2_sub_carbon_nanotube_heterostructure_a_theoretical_study/24717615CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/247176152021-02-17T03:00:00Z |
| spellingShingle | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study Farhad Keivanimehr (17542272) Chemical sciences Physical chemistry Engineering Materials engineering Electrocatalytic hydrogen MoS2/carbon theoretical study Hydrogen Evolution Reaction (HER) |
| status_str | publishedVersion |
| title | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study |
| title_full | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study |
| title_fullStr | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study |
| title_full_unstemmed | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study |
| title_short | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study |
| title_sort | Electrocatalytic hydrogen evolution on the noble metal-free MoS<sub>2</sub>/carbon nanotube heterostructure: a theoretical study |
| topic | Chemical sciences Physical chemistry Engineering Materials engineering Electrocatalytic hydrogen MoS2/carbon theoretical study Hydrogen Evolution Reaction (HER) |