The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation
<p dir="ltr">Emission of anthropogenic short-lived gases that are chemically reactive including NO<sub>x</sub> (x=1 and 2) and CO has a well-known influence on altering the climate chemistry of the troposphere layer, and hence the abundance of many greenhouse gases such a...
محفوظ في:
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| منشور في: |
2022
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| _version_ | 1864513537529872384 |
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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 | 2022-11-15T06:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.matchemphys.2022.126693 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/The_effect_of_ZrOx_modification_of_graphene_nanoribbon_on_its_adsorption_for_NOx_A_DFT_investigation/24551497 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Physical chemistry Theoretical and computational chemistry Engineering Materials engineering Nanotechnology Graphene nanoribbon First-principles ZrOx NOx Gas sensor DFT |
| dc.title.none.fl_str_mv | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Emission of anthropogenic short-lived gases that are chemically reactive including NO<sub>x</sub> (x=1 and 2) and CO has a well-known influence on altering the climate chemistry of the troposphere layer, and hence the abundance of many greenhouse gases such as HFCs, O<sub>3</sub>, and CH<sub>4</sub>. Therefore, the progress in production of exceedingly selective gases detectors to monitor and control their content in the ambient is crucial to track their emission. The effect of alteration of graphene nanoribbon of armchair structure (AGNR) by zirconium (Zr) metal as well as its oxides on the adsorption for NO<sub>x</sub> gases is examined is this work. First principles density functional theory computations (DFT) are employed to explore the adsorption energy (E<sub>d</sub>) and length (D), band structure, charge transferred (ΔQ) as well as density of states (DOS) of pure and modified AGNR structures using ZrO<sub>x</sub> where x=0,1, and 2. Herein, ZrO<sub>x</sub> is introduced to AGNR by two pathways: doping (substitution of carbon atom(s)), and decoration (addition on top of surface). The outcomes of this study demonstrate extraordinary improvement of NO<sub>x</sub> adsorption on the modified AGNR structures. Though the adsorption energy of NO<sub>x</sub> gas is boosted, generally, for AGNR structures due to modification with ZrO<sub>x</sub>, the doped structures have greater adsorption energy when compared with the decoration ones. The highest adsorption energy for NO<sub>x</sub> gases is for AGNR doped using ZrO<sub>2</sub>, followed by that for AGNR doped using ZrO. Herein, the adsorption energy of AGNR doped using ZrO<sub>2</sub> for NO increases 26.9 times while it increases 19.6 times for NO<sub>2</sub> as compared with those of the pure structure. Hence, modified AGNR structures using ZrO<sub>x</sub> may be implemented for applied field sensors for environmental applications to detect and control NO<sub>x</sub> emission.</p><h2>Other Information</h2><p dir="ltr">Published in: Materials Chemistry and 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.matchemphys.2022.126693" target="_blank">https://dx.doi.org/10.1016/j.matchemphys.2022.126693</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_249b01370a3456b34f385dcd351793db |
| identifier_str_mv | 10.1016/j.matchemphys.2022.126693 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24551497 |
| publishDate | 2022 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigationAhmad I. Ayesh (10188469)Chemical sciencesPhysical chemistryTheoretical and computational chemistryEngineeringMaterials engineeringNanotechnologyGraphene nanoribbonFirst-principlesZrOxNOxGas sensorDFT<p dir="ltr">Emission of anthropogenic short-lived gases that are chemically reactive including NO<sub>x</sub> (x=1 and 2) and CO has a well-known influence on altering the climate chemistry of the troposphere layer, and hence the abundance of many greenhouse gases such as HFCs, O<sub>3</sub>, and CH<sub>4</sub>. Therefore, the progress in production of exceedingly selective gases detectors to monitor and control their content in the ambient is crucial to track their emission. The effect of alteration of graphene nanoribbon of armchair structure (AGNR) by zirconium (Zr) metal as well as its oxides on the adsorption for NO<sub>x</sub> gases is examined is this work. First principles density functional theory computations (DFT) are employed to explore the adsorption energy (E<sub>d</sub>) and length (D), band structure, charge transferred (ΔQ) as well as density of states (DOS) of pure and modified AGNR structures using ZrO<sub>x</sub> where x=0,1, and 2. Herein, ZrO<sub>x</sub> is introduced to AGNR by two pathways: doping (substitution of carbon atom(s)), and decoration (addition on top of surface). The outcomes of this study demonstrate extraordinary improvement of NO<sub>x</sub> adsorption on the modified AGNR structures. Though the adsorption energy of NO<sub>x</sub> gas is boosted, generally, for AGNR structures due to modification with ZrO<sub>x</sub>, the doped structures have greater adsorption energy when compared with the decoration ones. The highest adsorption energy for NO<sub>x</sub> gases is for AGNR doped using ZrO<sub>2</sub>, followed by that for AGNR doped using ZrO. Herein, the adsorption energy of AGNR doped using ZrO<sub>2</sub> for NO increases 26.9 times while it increases 19.6 times for NO<sub>2</sub> as compared with those of the pure structure. Hence, modified AGNR structures using ZrO<sub>x</sub> may be implemented for applied field sensors for environmental applications to detect and control NO<sub>x</sub> emission.</p><h2>Other Information</h2><p dir="ltr">Published in: Materials Chemistry and 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.matchemphys.2022.126693" target="_blank">https://dx.doi.org/10.1016/j.matchemphys.2022.126693</a></p>2022-11-15T06:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.matchemphys.2022.126693https://figshare.com/articles/journal_contribution/The_effect_of_ZrOx_modification_of_graphene_nanoribbon_on_its_adsorption_for_NOx_A_DFT_investigation/24551497CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/245514972022-11-15T06:00:00Z |
| spellingShingle | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation Ahmad I. Ayesh (10188469) Chemical sciences Physical chemistry Theoretical and computational chemistry Engineering Materials engineering Nanotechnology Graphene nanoribbon First-principles ZrOx NOx Gas sensor DFT |
| status_str | publishedVersion |
| title | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation |
| title_full | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation |
| title_fullStr | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation |
| title_full_unstemmed | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation |
| title_short | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation |
| title_sort | The effect of ZrOx modification of graphene nanoribbon on its adsorption for NOx: A DFT investigation |
| topic | Chemical sciences Physical chemistry Theoretical and computational chemistry Engineering Materials engineering Nanotechnology Graphene nanoribbon First-principles ZrOx NOx Gas sensor DFT |