Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide
<p dir="ltr">A first principles investigation is carried out in this work for the adsorption of H<sub>2</sub>S gas on pristine and modified armchair-graphene nanoribbon (AGNR). CuOx (x = 0, 1, or2) is introduced to AGNR structures either by substitution of carbon atoms or...
محفوظ في:
| المؤلف الرئيسي: | |
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| منشور في: |
2021
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| الموضوعات: | |
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إضافة وسم
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| _version_ | 1864513545113174016 |
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| author | Ahmad I. Ayesh (10188469) |
| author_facet | Ahmad I. Ayesh (10188469) |
| author_role | author |
| dc.creator.none.fl_str_mv | Ahmad I. Ayesh (10188469) |
| dc.date.none.fl_str_mv | 2021-05-01T21:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.rinp.2021.104199 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Effect_of_CuOx_additive_site_to_graphene_nanoribbon_on_its_adsorption_for_hydrogen_sulfide/24459136 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Nanotechnology Physical sciences Quantum physics Graphene nanoribbon CuOx doping H2S gas sensor DFT |
| dc.title.none.fl_str_mv | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">A first principles investigation is carried out in this work for the adsorption of H<sub>2</sub>S gas on pristine and modified armchair-graphene nanoribbon (AGNR). CuOx (x = 0, 1, or2) is introduced to AGNR structures either by substitution of carbon atoms or through the decoration of their surfaces. The effect of modification on adsorption of H<sub>2</sub>S gas is explored using density functional theory (DFT) calculations of band structure, adsorption energy (E<sub>Ads</sub>), charge transfer (ΔQ), adsorption length, and density of states (DOS). The results demonstrate great enhancement towards H<sub>2</sub>S adsorption upon modification. In general, the adsorption energy of H<sub>2</sub>S is higher for structures where CuO<sub>x</sub> substitutes carbon atoms as compared with structures where CuO<sub>x </sub>decorates AGNR surface. The results indicate that AGNR doped with CuO<sub>2</sub> exhibits the maximum adsorption energy, followed by AGNR doped with CuO. AGNR doped with Cu or decorated with Cu, CuO, or CuO<sub>2</sub> exhibit lower adsorption energy for H2S. Finally, the achieved results indicate that AGNR doped with CuO<sub>2</sub> or CuO have potential for H<sub>2</sub>S sensor applications.</p><h2>Other Information</h2><p dir="ltr">Published in: Results in Physics<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.rinp.2021.104199" target="_blank">https://dx.doi.org/10.1016/j.rinp.2021.104199</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_e3ebb3b7c0934465e60224c98e66a451 |
| identifier_str_mv | 10.1016/j.rinp.2021.104199 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24459136 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfideAhmad I. Ayesh (10188469)NanotechnologyPhysical sciencesQuantum physicsGraphene nanoribbonCuOx dopingH2S gas sensorDFT<p dir="ltr">A first principles investigation is carried out in this work for the adsorption of H<sub>2</sub>S gas on pristine and modified armchair-graphene nanoribbon (AGNR). CuOx (x = 0, 1, or2) is introduced to AGNR structures either by substitution of carbon atoms or through the decoration of their surfaces. The effect of modification on adsorption of H<sub>2</sub>S gas is explored using density functional theory (DFT) calculations of band structure, adsorption energy (E<sub>Ads</sub>), charge transfer (ΔQ), adsorption length, and density of states (DOS). The results demonstrate great enhancement towards H<sub>2</sub>S adsorption upon modification. In general, the adsorption energy of H<sub>2</sub>S is higher for structures where CuO<sub>x</sub> substitutes carbon atoms as compared with structures where CuO<sub>x </sub>decorates AGNR surface. The results indicate that AGNR doped with CuO<sub>2</sub> exhibits the maximum adsorption energy, followed by AGNR doped with CuO. AGNR doped with Cu or decorated with Cu, CuO, or CuO<sub>2</sub> exhibit lower adsorption energy for H2S. Finally, the achieved results indicate that AGNR doped with CuO<sub>2</sub> or CuO have potential for H<sub>2</sub>S sensor applications.</p><h2>Other Information</h2><p dir="ltr">Published in: Results in Physics<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.rinp.2021.104199" target="_blank">https://dx.doi.org/10.1016/j.rinp.2021.104199</a></p>2021-05-01T21:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.rinp.2021.104199https://figshare.com/articles/journal_contribution/Effect_of_CuOx_additive_site_to_graphene_nanoribbon_on_its_adsorption_for_hydrogen_sulfide/24459136CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/244591362021-05-01T21:00:00Z |
| spellingShingle | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide Ahmad I. Ayesh (10188469) Nanotechnology Physical sciences Quantum physics Graphene nanoribbon CuOx doping H2S gas sensor DFT |
| status_str | publishedVersion |
| title | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide |
| title_full | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide |
| title_fullStr | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide |
| title_full_unstemmed | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide |
| title_short | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide |
| title_sort | Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide |
| topic | Nanotechnology Physical sciences Quantum physics Graphene nanoribbon CuOx doping H2S gas sensor DFT |