Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study
<p dir="ltr">In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO<sub>2</sub>) gases. First, the effect of passivating...
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2021
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| _version_ | 1864513552589520896 |
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| author | Ehab Salih (17075206) |
| author2 | Ahmad I. Ayesh (10188469) |
| author2_role | author |
| author_facet | Ehab Salih (17075206) Ahmad I. Ayesh (10188469) |
| author_role | author |
| dc.creator.none.fl_str_mv | Ehab Salih (17075206) Ahmad I. Ayesh (10188469) |
| dc.date.none.fl_str_mv | 2021-01-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.physe.2020.114418 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Pt-doped_armchair_graphene_nanoribbon_as_a_promising_gas_sensor_for_CO_and_CO_sub_2_sub_DFT_study/24249865 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Materials engineering Nanotechnology Resources engineering and extractive metallurgy Graphene nanoribbon DFT Adsorption energy Passivation Platinum |
| dc.title.none.fl_str_mv | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO<sub>2</sub>) gases. First, the effect of passivating AGNR on the sensing performance toward CO and CO<sub>2</sub> gases has been investigated, where AGNR was passivated with hydrogen (H-AGNR) and nitrogen (N-AGNR). The obtained results reflected no significant changes in the adsorption parameters of CO and CO<sub>2 </sub>molecules on H-AGNR and NAGNR. Particularly, the adsorption energies between H-AGNR and N-AGNR systems and CO were found to be − 0.446 and − 0.436 eV, while for the case of CO<sub>2</sub>, the adsorption energies were found to be − 0.426 and − 0.432 eV, respectively. To enhance the sensing performance, both H-AGNR and N-AGNR systems were doped with platinum (Pt) forming another two systems: Pt–H-AGNR, and Pt–N-AGNR. After doping, the results revealed a significant increase in the adsorption energy to almost 9 times than the non-doped systems for the cases of CO on Pt–N-AGNR as well as CO<sub>2</sub> on both Pt–H-AGNR and Pt–N-AGNR. Moreover, an increase of almost 13 times was observed in the adsorption energy for the case of CO on Pt–H-AGNR. Besides to the adsorption energy (E<sub>ads</sub>), the adsorption distance ((D), charge transfer (ΔQ), the density of states (DOS), as well as the band structure have been examined to confirm the adsorption of CO and CO<sub>2</sub> on the four systems.</p><h2>Other Information</h2><p dir="ltr">Published in: Physica E: Low-dimensional Systems and Nanostructures<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.physe.2020.114418" target="_blank">https://dx.doi.org/10.1016/j.physe.2020.114418</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_683ca22d59afc46956b7eeef556ad6e7 |
| identifier_str_mv | 10.1016/j.physe.2020.114418 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24249865 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT studyEhab Salih (17075206)Ahmad I. Ayesh (10188469)EngineeringMaterials engineeringNanotechnologyResources engineering and extractive metallurgyGraphene nanoribbonDFTAdsorption energyPassivationPlatinum<p dir="ltr">In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO<sub>2</sub>) gases. First, the effect of passivating AGNR on the sensing performance toward CO and CO<sub>2</sub> gases has been investigated, where AGNR was passivated with hydrogen (H-AGNR) and nitrogen (N-AGNR). The obtained results reflected no significant changes in the adsorption parameters of CO and CO<sub>2 </sub>molecules on H-AGNR and NAGNR. Particularly, the adsorption energies between H-AGNR and N-AGNR systems and CO were found to be − 0.446 and − 0.436 eV, while for the case of CO<sub>2</sub>, the adsorption energies were found to be − 0.426 and − 0.432 eV, respectively. To enhance the sensing performance, both H-AGNR and N-AGNR systems were doped with platinum (Pt) forming another two systems: Pt–H-AGNR, and Pt–N-AGNR. After doping, the results revealed a significant increase in the adsorption energy to almost 9 times than the non-doped systems for the cases of CO on Pt–N-AGNR as well as CO<sub>2</sub> on both Pt–H-AGNR and Pt–N-AGNR. Moreover, an increase of almost 13 times was observed in the adsorption energy for the case of CO on Pt–H-AGNR. Besides to the adsorption energy (E<sub>ads</sub>), the adsorption distance ((D), charge transfer (ΔQ), the density of states (DOS), as well as the band structure have been examined to confirm the adsorption of CO and CO<sub>2</sub> on the four systems.</p><h2>Other Information</h2><p dir="ltr">Published in: Physica E: Low-dimensional Systems and Nanostructures<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.physe.2020.114418" target="_blank">https://dx.doi.org/10.1016/j.physe.2020.114418</a></p>2021-01-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.physe.2020.114418https://figshare.com/articles/journal_contribution/Pt-doped_armchair_graphene_nanoribbon_as_a_promising_gas_sensor_for_CO_and_CO_sub_2_sub_DFT_study/24249865CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/242498652021-01-01T00:00:00Z |
| spellingShingle | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study Ehab Salih (17075206) Engineering Materials engineering Nanotechnology Resources engineering and extractive metallurgy Graphene nanoribbon DFT Adsorption energy Passivation Platinum |
| status_str | publishedVersion |
| title | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study |
| title_full | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study |
| title_fullStr | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study |
| title_full_unstemmed | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study |
| title_short | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study |
| title_sort | Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO<sub>2</sub>: DFT study |
| topic | Engineering Materials engineering Nanotechnology Resources engineering and extractive metallurgy Graphene nanoribbon DFT Adsorption energy Passivation Platinum |