Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study
<p dir="ltr">In this work, we present a highly sensitive gas sensor for the detection of poisonous hydrogen sulfide gas (H<sub>2</sub>S) based on copper and zinc co-doped zigzag graphene nanoribbon (Cu/Zn-ZGNR). The electronic properties as well as the sensing performance...
محفوظ في:
| المؤلف الرئيسي: | |
|---|---|
| مؤلفون آخرون: | |
| منشور في: |
2021
|
| الموضوعات: | |
| الوسوم: |
إضافة وسم
لا توجد وسوم, كن أول من يضع وسما على هذه التسجيلة!
|
| _version_ | 1864513545423552512 |
|---|---|
| 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 | 2021-07-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.spmi.2021.106900 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Co-doped_zigzag_graphene_nanoribbon_based_gas_sensor_for_sensitive_detection_of_H_sub_2_sub_S_DFT_study/24459115 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Chemical engineering Materials engineering Nanotechnology Zigzag nanoribbon Cu and Zn doping Graphene Co-doping H2S gas Sensor |
| dc.title.none.fl_str_mv | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: 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, we present a highly sensitive gas sensor for the detection of poisonous hydrogen sulfide gas (H<sub>2</sub>S) based on copper and zinc co-doped zigzag graphene nanoribbon (Cu/Zn-ZGNR). The electronic properties as well as the sensing performance of Cu/Zn-ZGNR toward H<sub>2</sub>S were investigated employing density functional theory (DFT). The adsorption capacity of the newly developed Cu/Zn-ZGNR system was compared with both pristine ZGNR as well as doped Zn-ZGNR and Cu-ZGNR systems. The adsorption energy (E<sub>ads</sub>) of H<sub>2</sub>S/Zn-ZGNR and H<sub>2</sub>S/Cu-ZGNR systems were found to be −2.237 and −1.129 eV, respectively. For the case of H<sub>2</sub>S/Cu/Zn-ZGNR, the adsorption energy (E<sub>ads</sub>) and charge transfer (q) reflected an outstanding increase to −7.043 eV and −0.311 e, respectively, when compared with both pristine and doped systems: ZGNR, Zn-ZGNR, and Cu-ZGNR. Moreover, the adsorption distance (D) between H<sub>2</sub>S and Cu/Zn-ZGNR decreased remarkably to 2.23 Å and an S–Cu bond was generated. The response towards H<sub>2</sub>S of the developed ZGNR, Zn-ZGNR, Cu-ZGNR, and Cu/Zn-ZGNR gas sensors has been investigated as well. Particularly, the response of H<sub>2</sub>S to Cu/Zn-ZGNR system demonstrated a significant high value of 48.92%. Therefore, the newly developed co-doped Cu/Zn-ZGNR based gas sensor can be recommended as a highly sensitive H<sub>2</sub>S</p><h2>Other Information</h2><p dir="ltr">Published in: Superlattices and Microstructures<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.spmi.2021.106900" target="_blank">https://dx.doi.org/10.1016/j.spmi.2021.106900</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_cc61e5f447eb4b95fe1b77a528baa73c |
| identifier_str_mv | 10.1016/j.spmi.2021.106900 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24459115 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT studyEhab Salih (17075206)Ahmad I. Ayesh (10188469)EngineeringChemical engineeringMaterials engineeringNanotechnologyZigzag nanoribbonCu and Zn dopingGrapheneCo-dopingH2S gas Sensor<p dir="ltr">In this work, we present a highly sensitive gas sensor for the detection of poisonous hydrogen sulfide gas (H<sub>2</sub>S) based on copper and zinc co-doped zigzag graphene nanoribbon (Cu/Zn-ZGNR). The electronic properties as well as the sensing performance of Cu/Zn-ZGNR toward H<sub>2</sub>S were investigated employing density functional theory (DFT). The adsorption capacity of the newly developed Cu/Zn-ZGNR system was compared with both pristine ZGNR as well as doped Zn-ZGNR and Cu-ZGNR systems. The adsorption energy (E<sub>ads</sub>) of H<sub>2</sub>S/Zn-ZGNR and H<sub>2</sub>S/Cu-ZGNR systems were found to be −2.237 and −1.129 eV, respectively. For the case of H<sub>2</sub>S/Cu/Zn-ZGNR, the adsorption energy (E<sub>ads</sub>) and charge transfer (q) reflected an outstanding increase to −7.043 eV and −0.311 e, respectively, when compared with both pristine and doped systems: ZGNR, Zn-ZGNR, and Cu-ZGNR. Moreover, the adsorption distance (D) between H<sub>2</sub>S and Cu/Zn-ZGNR decreased remarkably to 2.23 Å and an S–Cu bond was generated. The response towards H<sub>2</sub>S of the developed ZGNR, Zn-ZGNR, Cu-ZGNR, and Cu/Zn-ZGNR gas sensors has been investigated as well. Particularly, the response of H<sub>2</sub>S to Cu/Zn-ZGNR system demonstrated a significant high value of 48.92%. Therefore, the newly developed co-doped Cu/Zn-ZGNR based gas sensor can be recommended as a highly sensitive H<sub>2</sub>S</p><h2>Other Information</h2><p dir="ltr">Published in: Superlattices and Microstructures<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.spmi.2021.106900" target="_blank">https://dx.doi.org/10.1016/j.spmi.2021.106900</a></p>2021-07-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.spmi.2021.106900https://figshare.com/articles/journal_contribution/Co-doped_zigzag_graphene_nanoribbon_based_gas_sensor_for_sensitive_detection_of_H_sub_2_sub_S_DFT_study/24459115CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/244591152021-07-01T00:00:00Z |
| spellingShingle | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study Ehab Salih (17075206) Engineering Chemical engineering Materials engineering Nanotechnology Zigzag nanoribbon Cu and Zn doping Graphene Co-doping H2S gas Sensor |
| status_str | publishedVersion |
| title | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study |
| title_full | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study |
| title_fullStr | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study |
| title_full_unstemmed | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study |
| title_short | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study |
| title_sort | Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study |
| topic | Engineering Chemical engineering Materials engineering Nanotechnology Zigzag nanoribbon Cu and Zn doping Graphene Co-doping H2S gas Sensor |