CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study
<p dir="ltr">In this study, density functional theory (DFT) has been used to build armchair graphene nanoribbon (AGNR) gas sensor and study its capacity to detect carbon monoxide (CO), carbon dioxide (CO<sub>2</sub>), and sulfur dioxide (SO<sub>2</sub>) gases....
Saved in:
| Main Author: | |
|---|---|
| Other Authors: | |
| Published: |
2020
|
| Subjects: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1864513550053015552 |
|---|---|
| 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 | 2020-09-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.physe.2020.114220 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/CO_CO_sub_2_sub_and_SO_sub_2_sub_detection_based_on_functionalized_graphene_nanoribbons_First_principles_study/24287977 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Electronics, sensors and digital hardware Nanotechnology Resources engineering and extractive metallurgy Physical sciences Condensed matter physics Armchair nanoribbons Adsorption energy Density of states Gas sensor |
| dc.title.none.fl_str_mv | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles 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 study, density functional theory (DFT) has been used to build armchair graphene nanoribbon (AGNR) gas sensor and study its capacity to detect carbon monoxide (CO), carbon dioxide (CO<sub>2</sub>), and sulfur dioxide (SO<sub>2</sub>) gases. The adsorption of these gases on AGNR was confirmed based on the adsorption energy (E<sub>ads</sub>), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure. In order to improve the adsorption capacity, three different modified AGNR systems have been built. AGNR was first functionalized with epoxy (-O-) group (AGNR-O), then with hydroxyl (-OH) group (AGNR-OH), and finally with (-O-) along with (-OH) groups (AGNR-O-OH). Before modification, the adsorption energies have been found to be −0.260, −0.145, and −0.196 eV due to the adsorption of CO, CO<sub>2</sub>, and SO<sub>2</sub>, respectively. After modification, the adsorption energy increased remarkably to −0.538 and −0.767 eV for the cases of AGNR-O-OH-CO<sub>2</sub> and AGNR-O-OH-SO<sub>2</sub>, respectively. Indicating that functionalizing the surface of AGNR can improve significantly its performance for the field of gas sensing.</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.2020.114220" target="_blank">https://dx.doi.org/10.1016/j.physe.2020.114220</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_1b92ec15146ca84f147afc454db84008 |
| identifier_str_mv | 10.1016/j.physe.2020.114220 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24287977 |
| publishDate | 2020 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles studyEhab Salih (17075206)Ahmad I. Ayesh (10188469)EngineeringElectronics, sensors and digital hardwareNanotechnologyResources engineering and extractive metallurgyPhysical sciencesCondensed matter physicsArmchair nanoribbonsAdsorption energyDensity of statesGas sensor<p dir="ltr">In this study, density functional theory (DFT) has been used to build armchair graphene nanoribbon (AGNR) gas sensor and study its capacity to detect carbon monoxide (CO), carbon dioxide (CO<sub>2</sub>), and sulfur dioxide (SO<sub>2</sub>) gases. The adsorption of these gases on AGNR was confirmed based on the adsorption energy (E<sub>ads</sub>), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure. In order to improve the adsorption capacity, three different modified AGNR systems have been built. AGNR was first functionalized with epoxy (-O-) group (AGNR-O), then with hydroxyl (-OH) group (AGNR-OH), and finally with (-O-) along with (-OH) groups (AGNR-O-OH). Before modification, the adsorption energies have been found to be −0.260, −0.145, and −0.196 eV due to the adsorption of CO, CO<sub>2</sub>, and SO<sub>2</sub>, respectively. After modification, the adsorption energy increased remarkably to −0.538 and −0.767 eV for the cases of AGNR-O-OH-CO<sub>2</sub> and AGNR-O-OH-SO<sub>2</sub>, respectively. Indicating that functionalizing the surface of AGNR can improve significantly its performance for the field of gas sensing.</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.2020.114220" target="_blank">https://dx.doi.org/10.1016/j.physe.2020.114220</a></p>2020-09-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.physe.2020.114220https://figshare.com/articles/journal_contribution/CO_CO_sub_2_sub_and_SO_sub_2_sub_detection_based_on_functionalized_graphene_nanoribbons_First_principles_study/24287977CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/242879772020-09-01T00:00:00Z |
| spellingShingle | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study Ehab Salih (17075206) Engineering Electronics, sensors and digital hardware Nanotechnology Resources engineering and extractive metallurgy Physical sciences Condensed matter physics Armchair nanoribbons Adsorption energy Density of states Gas sensor |
| status_str | publishedVersion |
| title | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study |
| title_full | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study |
| title_fullStr | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study |
| title_full_unstemmed | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study |
| title_short | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study |
| title_sort | CO, CO<sub>2</sub>, and SO<sub>2</sub> detection based on functionalized graphene nanoribbons: First principles study |
| topic | Engineering Electronics, sensors and digital hardware Nanotechnology Resources engineering and extractive metallurgy Physical sciences Condensed matter physics Armchair nanoribbons Adsorption energy Density of states Gas sensor |