H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation
<p dir="ltr">Hydrogen sulfide and sulfur dioxide are highly hazardous gases, thus, the development of highly sensitive and selective materials for their adsorption is desirable. The effect of Cu doping of MoSe<sub>2</sub> on its adsorption for both H<sub>2</sub&g...
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2022
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| _version_ | 1864513552258170880 |
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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 | 2022-01-17T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.physleta.2021.127798 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/H_sub_2_sub_S_and_SO_sub_2_sub_adsorption_on_Cu_doped_MoSe_sub_2_sub_DFT_investigation/24314356 |
| 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 Physical sciences Quantum physics MoSe2 H2S SO2 DFT Gas sensor |
| dc.title.none.fl_str_mv | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Hydrogen sulfide and sulfur dioxide are highly hazardous gases, thus, the development of highly sensitive and selective materials for their adsorption is desirable. The effect of Cu doping of MoSe<sub>2</sub> on its adsorption for both H<sub>2</sub>S and SO<sub>2</sub> gases is investigated in this work using first principles density functional theory (DFT) computations. The band gap, adsorption distance, adsorption energy, density of states, and charge transfer are examined in details. The results illustrate significant changes of the electronic properties as well as adsorption for H<sub>2</sub>S and SO<sub>2</sub> gases of MoSe<sub>2</sub> due to doping with Cu. The results reveal significant changes in the density of states and band gap upon doping with Cu that enhance the adsorption of both H<sub>2</sub>S and SO<sub>2</sub> gases on MoSe<sub>2</sub> system. Nevertheless, the Cu-modified MoSe<sub>2</sub> system exhibits higher adsorption energy towards H<sub>2</sub>S thus higher sensitivity as compared with SO<sub>2</sub>. The results demonstrate that the Cu-modified MoSe<sub>2</sub> system can be applied successfully for H<sub>2</sub>S gas sensor applications.</p><h2>Other Information</h2><p dir="ltr">Published in: Physics Letters A<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.physleta.2021.127798" target="_blank">https://dx.doi.org/10.1016/j.physleta.2021.127798</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_3ccedf1e6e46270de43b094b55aaf377 |
| identifier_str_mv | 10.1016/j.physleta.2021.127798 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24314356 |
| publishDate | 2022 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigationAhmad I. Ayesh (10188469)Chemical sciencesPhysical chemistryPhysical sciencesQuantum physicsMoSe2H2SSO2DFTGas sensor<p dir="ltr">Hydrogen sulfide and sulfur dioxide are highly hazardous gases, thus, the development of highly sensitive and selective materials for their adsorption is desirable. The effect of Cu doping of MoSe<sub>2</sub> on its adsorption for both H<sub>2</sub>S and SO<sub>2</sub> gases is investigated in this work using first principles density functional theory (DFT) computations. The band gap, adsorption distance, adsorption energy, density of states, and charge transfer are examined in details. The results illustrate significant changes of the electronic properties as well as adsorption for H<sub>2</sub>S and SO<sub>2</sub> gases of MoSe<sub>2</sub> due to doping with Cu. The results reveal significant changes in the density of states and band gap upon doping with Cu that enhance the adsorption of both H<sub>2</sub>S and SO<sub>2</sub> gases on MoSe<sub>2</sub> system. Nevertheless, the Cu-modified MoSe<sub>2</sub> system exhibits higher adsorption energy towards H<sub>2</sub>S thus higher sensitivity as compared with SO<sub>2</sub>. The results demonstrate that the Cu-modified MoSe<sub>2</sub> system can be applied successfully for H<sub>2</sub>S gas sensor applications.</p><h2>Other Information</h2><p dir="ltr">Published in: Physics Letters A<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.physleta.2021.127798" target="_blank">https://dx.doi.org/10.1016/j.physleta.2021.127798</a></p>2022-01-17T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.physleta.2021.127798https://figshare.com/articles/journal_contribution/H_sub_2_sub_S_and_SO_sub_2_sub_adsorption_on_Cu_doped_MoSe_sub_2_sub_DFT_investigation/24314356CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/243143562022-01-17T00:00:00Z |
| spellingShingle | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation Ahmad I. Ayesh (10188469) Chemical sciences Physical chemistry Physical sciences Quantum physics MoSe2 H2S SO2 DFT Gas sensor |
| status_str | publishedVersion |
| title | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation |
| title_full | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation |
| title_fullStr | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation |
| title_full_unstemmed | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation |
| title_short | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation |
| title_sort | H<sub>2</sub>S and SO<sub>2</sub> adsorption on Cu doped MoSe<sub>2</sub>: DFT investigation |
| topic | Chemical sciences Physical chemistry Physical sciences Quantum physics MoSe2 H2S SO2 DFT Gas sensor |