Performance for CO gas sensing of janus ReSSe monolayer doped with Fe, Ru and Os from first principles calculation
Transition metal dichalcogenides (TMDs) have many excellent properties as promising class of two-dimensional materials. In this study, we conducted rigorous calculations utilizing density functional theory to evaluate the potential of Janus ReSSe monolayers, doped with transition metals such as Fe,...
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| creator | Zhu, Jianguo Ma, Bo Chen, Yeting Shi, Diwei |
| description | Transition metal dichalcogenides (TMDs) have many excellent properties as promising class of two-dimensional materials. In this study, we conducted rigorous calculations utilizing density functional theory to evaluate the potential of Janus ReSSe monolayers, doped with transition metals such as Fe, Ru, and Os, in gas-sensitive applications specifically targeting CO detection. Three stable structures of X-Re 15 S 16 Se 16 Janus doped with X elements (X = Fe, Os, Ru) were designed. Our findings indicate that the C atom of the CO molecule exhibits a higher affinity for adsorbing onto the X (X = Fe, Os, Ru) transition metal atoms, forming robust X–C bonds, rather than the O atom. Among these bonds, the Os-C bond exhibits the strongest bonding states, followed by the Ru-C bond, while the Fe-C bond behaves the weakest. Notably, the d-orbital peaks of the X (X = Fe, Os, Ru) transition metals display distinct bonding strengths with the C atom. This research may provide a theoretical foundation for the development of new gas sensors based on two-dimensional materials. |
| doi_str_mv | 10.1088/2053-1591/ad8393 |
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In this study, we conducted rigorous calculations utilizing density functional theory to evaluate the potential of Janus ReSSe monolayers, doped with transition metals such as Fe, Ru, and Os, in gas-sensitive applications specifically targeting CO detection. Three stable structures of X-Re 15 S 16 Se 16 Janus doped with X elements (X = Fe, Os, Ru) were designed. Our findings indicate that the C atom of the CO molecule exhibits a higher affinity for adsorbing onto the X (X = Fe, Os, Ru) transition metal atoms, forming robust X–C bonds, rather than the O atom. Among these bonds, the Os-C bond exhibits the strongest bonding states, followed by the Ru-C bond, while the Fe-C bond behaves the weakest. Notably, the d-orbital peaks of the X (X = Fe, Os, Ru) transition metals display distinct bonding strengths with the C atom. This research may provide a theoretical foundation for the development of new gas sensors based on two-dimensional materials.</description><identifier>ISSN: 2053-1591</identifier><identifier>EISSN: 2053-1591</identifier><identifier>DOI: 10.1088/2053-1591/ad8393</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Bonding strength ; Carbon monoxide ; Chemical bonds ; Density functional theory ; First principles ; Gas sensors ; Iron ; janus ; Monolayers ; ReSSe ; Ruthenium ; Transition metal compounds ; Two dimensional materials</subject><ispartof>Materials research express, 2024-10, Vol.11 (10), p.106302</ispartof><rights>2024 The Author(s). Published by IOP Publishing Ltd</rights><rights>2024 The Author(s). Published by IOP Publishing Ltd. This work is published under https://creativecommons.org/licenses/by/4.0/ (the “License”). 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Res. Express</addtitle><description>Transition metal dichalcogenides (TMDs) have many excellent properties as promising class of two-dimensional materials. In this study, we conducted rigorous calculations utilizing density functional theory to evaluate the potential of Janus ReSSe monolayers, doped with transition metals such as Fe, Ru, and Os, in gas-sensitive applications specifically targeting CO detection. Three stable structures of X-Re 15 S 16 Se 16 Janus doped with X elements (X = Fe, Os, Ru) were designed. Our findings indicate that the C atom of the CO molecule exhibits a higher affinity for adsorbing onto the X (X = Fe, Os, Ru) transition metal atoms, forming robust X–C bonds, rather than the O atom. Among these bonds, the Os-C bond exhibits the strongest bonding states, followed by the Ru-C bond, while the Fe-C bond behaves the weakest. Notably, the d-orbital peaks of the X (X = Fe, Os, Ru) transition metals display distinct bonding strengths with the C atom. This research may provide a theoretical foundation for the development of new gas sensors based on two-dimensional materials.</description><subject>Bonding strength</subject><subject>Carbon monoxide</subject><subject>Chemical bonds</subject><subject>Density functional theory</subject><subject>First principles</subject><subject>Gas sensors</subject><subject>Iron</subject><subject>janus</subject><subject>Monolayers</subject><subject>ReSSe</subject><subject>Ruthenium</subject><subject>Transition metal compounds</subject><subject>Two dimensional materials</subject><issn>2053-1591</issn><issn>2053-1591</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>O3W</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>DOA</sourceid><recordid>eNp1kctr3DAQxk1poCHNPceBXrONHmtbOpaleUBgSx5nMSuNtlq8kivZlPz3seuS5tLTNwwzv_mYr6ouOPvKmVJXgtVyxWvNr9ApqeWH6vSt9fFd_ak6L-XAGBOtlrVoTqv8g7JP-YjREkwFbLawxwKFYglxD8nDAeNY4IEeHwmOKaYOXyiDSz05-B2Gn3BNl_AwAkYH2wI-pyP4kMsAfQ7Rhr6jAhY7O3Y4hBQ_Vyceu0Lnf_Wser7-_rS5Xd1vb-423-5XVmg9rERLDlFai17XSjLnNAlyXjniVjdWNFw3xDVTTLY7Vgs3aSuEXjuh5yecVXcL1yU8mMnLEfOLSRjMn0bKe4N5CLYjY1WjVN16vvZ6Xe_kbiIxJneomBPrup1YXxZWn9OvkcpgDmnMcbJvJOcta3jD5otsmbI5lZLJv13lzMxBmTkJMydhlqCmlctlJaT-H_O_469KlpGS</recordid><startdate>20241001</startdate><enddate>20241001</enddate><creator>Zhu, Jianguo</creator><creator>Ma, Bo</creator><creator>Chen, Yeting</creator><creator>Shi, Diwei</creator><general>IOP Publishing</general><scope>O3W</scope><scope>TSCCA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>DOA</scope><orcidid>https://orcid.org/0000-0001-8904-4728</orcidid></search><sort><creationdate>20241001</creationdate><title>Performance for CO gas sensing of janus ReSSe monolayer doped with Fe, Ru and Os from first principles calculation</title><author>Zhu, Jianguo ; Ma, Bo ; Chen, Yeting ; Shi, Diwei</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c299t-27edaa3ccaf95830dd9e2edf8de1c96c26196e1908037b052d03772294d298393</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Bonding strength</topic><topic>Carbon monoxide</topic><topic>Chemical bonds</topic><topic>Density functional theory</topic><topic>First principles</topic><topic>Gas sensors</topic><topic>Iron</topic><topic>janus</topic><topic>Monolayers</topic><topic>ReSSe</topic><topic>Ruthenium</topic><topic>Transition metal compounds</topic><topic>Two dimensional materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhu, Jianguo</creatorcontrib><creatorcontrib>Ma, Bo</creatorcontrib><creatorcontrib>Chen, Yeting</creatorcontrib><creatorcontrib>Shi, Diwei</creatorcontrib><collection>IOP Publishing Free Content</collection><collection>IOPscience (Open Access)</collection><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Science Database</collection><collection>Materials Science Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Materials research express</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhu, Jianguo</au><au>Ma, Bo</au><au>Chen, Yeting</au><au>Shi, Diwei</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Performance for CO gas sensing of janus ReSSe monolayer doped with Fe, Ru and Os from first principles calculation</atitle><jtitle>Materials research express</jtitle><stitle>MRX</stitle><addtitle>Mater. Res. Express</addtitle><date>2024-10-01</date><risdate>2024</risdate><volume>11</volume><issue>10</issue><spage>106302</spage><pages>106302-</pages><issn>2053-1591</issn><eissn>2053-1591</eissn><abstract>Transition metal dichalcogenides (TMDs) have many excellent properties as promising class of two-dimensional materials. In this study, we conducted rigorous calculations utilizing density functional theory to evaluate the potential of Janus ReSSe monolayers, doped with transition metals such as Fe, Ru, and Os, in gas-sensitive applications specifically targeting CO detection. Three stable structures of X-Re 15 S 16 Se 16 Janus doped with X elements (X = Fe, Os, Ru) were designed. Our findings indicate that the C atom of the CO molecule exhibits a higher affinity for adsorbing onto the X (X = Fe, Os, Ru) transition metal atoms, forming robust X–C bonds, rather than the O atom. 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| subjects | Bonding strength Carbon monoxide Chemical bonds Density functional theory First principles Gas sensors Iron janus Monolayers ReSSe Ruthenium Transition metal compounds Two dimensional materials |
| title | Performance for CO gas sensing of janus ReSSe monolayer doped with Fe, Ru and Os from first principles calculation |
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