DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub>
<p dir="ltr">Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H<sub>2</sub>S and SO<sub>2</sub> molecules on pristine and Zn doped MoSe<sub>...
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2022
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| _version_ | 1864513552579035136 |
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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 | 2022-02-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.spmi.2021.107098 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/DFT_investigation_of_H_sub_2_sub_S_and_SO_sub_2_sub_adsorption_on_Zn_modified_MoSe_sub_2_sub_/24314320 |
| 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 Zn H2S SO2 First principles DFT |
| dc.title.none.fl_str_mv | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H<sub>2</sub>S and SO<sub>2</sub> molecules on pristine and Zn doped MoSe<sub>2</sub> structures is examined by first principles computations - density functional theory (DFT). The work involves analysis of adsorption energy and distance, charge transferred between a structure and a gas molecule, band structure, and density of states (DOS). The band structure of MoSe<sub>2</sub> reveals substantial variations of its electronic properties upon doping with Zn. Furthermore, new bands have been developed near the Fermi level within the DOS due to Zn doping of MoSe<sub>2</sub> structure. The adsorption of both H<sub>2</sub>S and SO<sub>2</sub> gases on Zn–MoSe<sub>2</sub> structure is greatly enhanced, as compared with the pristine structure. The Zn-modified MoSe<sub>2</sub> structure exhibits larger adsorption energy for H<sub>2</sub>S gas, hence, better sensitivity is comparison with SO<sub>2</sub> gas. This work illustrates that Zn doping of MoSe<sub>2</sub> structure may be considered for sensitive detection of H<sub>2</sub>S gas.</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.2021.107098" target="_blank">https://dx.doi.org/10.1016/j.spmi.2021.107098</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_0bc73da5a53c9fff714843d70c2c5f21 |
| identifier_str_mv | 10.1016/j.spmi.2021.107098 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24314320 |
| publishDate | 2022 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub>Ahmad I. Ayesh (10188469)Chemical sciencesPhysical chemistryPhysical sciencesQuantum physicsMoSe2ZnH2SSO2First principlesDFT<p dir="ltr">Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H<sub>2</sub>S and SO<sub>2</sub> molecules on pristine and Zn doped MoSe<sub>2</sub> structures is examined by first principles computations - density functional theory (DFT). The work involves analysis of adsorption energy and distance, charge transferred between a structure and a gas molecule, band structure, and density of states (DOS). The band structure of MoSe<sub>2</sub> reveals substantial variations of its electronic properties upon doping with Zn. Furthermore, new bands have been developed near the Fermi level within the DOS due to Zn doping of MoSe<sub>2</sub> structure. The adsorption of both H<sub>2</sub>S and SO<sub>2</sub> gases on Zn–MoSe<sub>2</sub> structure is greatly enhanced, as compared with the pristine structure. The Zn-modified MoSe<sub>2</sub> structure exhibits larger adsorption energy for H<sub>2</sub>S gas, hence, better sensitivity is comparison with SO<sub>2</sub> gas. This work illustrates that Zn doping of MoSe<sub>2</sub> structure may be considered for sensitive detection of H<sub>2</sub>S gas.</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.2021.107098" target="_blank">https://dx.doi.org/10.1016/j.spmi.2021.107098</a></p>2022-02-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.spmi.2021.107098https://figshare.com/articles/journal_contribution/DFT_investigation_of_H_sub_2_sub_S_and_SO_sub_2_sub_adsorption_on_Zn_modified_MoSe_sub_2_sub_/24314320CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/243143202022-02-01T00:00:00Z |
| spellingShingle | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> Ahmad I. Ayesh (10188469) Chemical sciences Physical chemistry Physical sciences Quantum physics MoSe2 Zn H2S SO2 First principles DFT |
| status_str | publishedVersion |
| title | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> |
| title_full | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> |
| title_fullStr | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> |
| title_full_unstemmed | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> |
| title_short | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> |
| title_sort | DFT investigation of H<sub>2</sub>S and SO<sub>2 </sub>adsorption on Zn modified MoSe<sub>2</sub> |
| topic | Chemical sciences Physical chemistry Physical sciences Quantum physics MoSe2 Zn H2S SO2 First principles DFT |