DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study
Graphenenanosheet (GNS), armchair graphenenanoribbon (AGNR), and zigzag graphenenanoribbon (ZGNR) systems were investigated by first principle calculations using the density functional theory (DFT). The DFT calculations explored the potential of utilization of these materials as gas sensors to detec...
محفوظ في:
| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | |
| التنسيق: | article |
| منشور في: |
2020
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| الموضوعات: | |
| الوصول للمادة أونلاين: | http://dx.doi.org/10.1016/j.spmi.2020.106650 https://www.sciencedirect.com/science/article/pii/S0749603620310740 http://hdl.handle.net/10576/16221 |
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| _version_ | 1857415084414861312 |
|---|---|
| author | Ehab, Salih |
| author2 | Ayesh, Ahmad I. |
| author2_role | author |
| author_facet | Ehab, Salih Ayesh, Ahmad I. |
| author_role | author |
| dc.creator.none.fl_str_mv | Ehab, Salih Ayesh, Ahmad I. |
| dc.date.none.fl_str_mv | 2020-09-22T08:43:52Z 2020-10-31 |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | http://dx.doi.org/10.1016/j.spmi.2020.106650 Salih, Ehab, and Ahmad I. Ayesh. "DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study." Superlattices and Microstructures 146 (2020): 106650. 07496036 https://www.sciencedirect.com/science/article/pii/S0749603620310740 http://hdl.handle.net/10576/16221 106650 146 |
| dc.language.none.fl_str_mv | en |
| dc.publisher.none.fl_str_mv | Elsevier |
| dc.rights.none.fl_str_mv | http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Graphene Zigzag Armchair Nanoribbons H2S adsorption Gas sensor |
| dc.title.none.fl_str_mv | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study |
| dc.type.none.fl_str_mv | Article info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Graphenenanosheet (GNS), armchair graphenenanoribbon (AGNR), and zigzag graphenenanoribbon (ZGNR) systems were investigated by first principle calculations using the density functional theory (DFT). The DFT calculations explored the potential of utilization of these materials as gas sensors to detect hydrogen sulfide (H2S) gas. H2S gas adsorption was explored using: the adsorption energy (Eads), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure of the generated systems before and after adsorption of H2S. The results showed that Eads of bare ZGNR was the highest of −0.171 eV as compared with GNS and AGNR. The surfaces of GNS, AGNR, and ZGNR have been modified with epoxy and then with a hydroxyl groups. The adsorption capacity of the three systems has been enhanced after the modifications with both the epoxy and hydroxyl groups. Based on the adsorption energy and charge transfer results, hydroxyl modified ZGNR system can be used effectively for detection applications of H2S since it exhibits the highest charge transfer and large adsorption energy. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | qu_68846687e8e095ad4481130fc41f64d4 |
| identifier_str_mv | Salih, Ehab, and Ahmad I. Ayesh. "DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study." Superlattices and Microstructures 146 (2020): 106650. 07496036 106650 146 |
| language_invalid_str_mv | en |
| network_acronym_str | qu |
| network_name_str | Qatar University repository |
| oai_identifier_str | oai:qspace.qu.edu.qa:10576/16221 |
| publishDate | 2020 |
| publisher.none.fl_str_mv | Elsevier |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | http://creativecommons.org/licenses/by/4.0/ |
| spelling | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative studyEhab, SalihAyesh, Ahmad I.GrapheneZigzagArmchairNanoribbonsH2S adsorptionGas sensorGraphenenanosheet (GNS), armchair graphenenanoribbon (AGNR), and zigzag graphenenanoribbon (ZGNR) systems were investigated by first principle calculations using the density functional theory (DFT). The DFT calculations explored the potential of utilization of these materials as gas sensors to detect hydrogen sulfide (H2S) gas. H2S gas adsorption was explored using: the adsorption energy (Eads), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure of the generated systems before and after adsorption of H2S. The results showed that Eads of bare ZGNR was the highest of −0.171 eV as compared with GNS and AGNR. The surfaces of GNS, AGNR, and ZGNR have been modified with epoxy and then with a hydroxyl groups. The adsorption capacity of the three systems has been enhanced after the modifications with both the epoxy and hydroxyl groups. Based on the adsorption energy and charge transfer results, hydroxyl modified ZGNR system can be used effectively for detection applications of H2S since it exhibits the highest charge transfer and large adsorption energy.Open Access funding provided by the Qatar National Library.Elsevier2020-09-22T08:43:52Z2020-10-31Articleinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.1016/j.spmi.2020.106650Salih, Ehab, and Ahmad I. Ayesh. "DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study." Superlattices and Microstructures 146 (2020): 106650.07496036https://www.sciencedirect.com/science/article/pii/S0749603620310740http://hdl.handle.net/10576/16221106650146enhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:qspace.qu.edu.qa:10576/162212024-07-23T11:22:40Z |
| spellingShingle | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study Ehab, Salih Graphene Zigzag Armchair Nanoribbons H2S adsorption Gas sensor |
| status_str | publishedVersion |
| title | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study |
| title_full | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study |
| title_fullStr | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study |
| title_full_unstemmed | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study |
| title_short | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study |
| title_sort | DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study |
| topic | Graphene Zigzag Armchair Nanoribbons H2S adsorption Gas sensor |
| url | http://dx.doi.org/10.1016/j.spmi.2020.106650 https://www.sciencedirect.com/science/article/pii/S0749603620310740 http://hdl.handle.net/10576/16221 |