First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y)
Transition metal dichalcogenide (TMD) sensors feature a large surface-to-volume ratio, high sensitivity, fast response time, and low energy consumption. Among these materials, VTe2, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2024-12, Vol.26 (48), p.29825-29833 |
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description | Transition metal dichalcogenide (TMD) sensors feature a large surface-to-volume ratio, high sensitivity, fast response time, and low energy consumption. Among these materials, VTe2, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for the development of methyl acetate sensors by investigating the stability and electronic properties of metal-doped VTe2 systems (Ti, Sc, Ru, and Y) using ab initio molecular dynamics (AIMD) simulations at 300 K and density functional theory (DFT) calculations. The results indicate that the doping system can be stable at 300 K. Doping VTe2 enhances spin polarization, increases the overall magnetic moment of the system, and maintains good conductivity. This suggests its potential for use in magnetic sensor applications. Among these systems, Ti-, Sc-, and Y-doped surfaces exhibited chemical adsorption, while the Ru-doped surface showed physical adsorption. Additionally, molecular dynamics simulations conducted over 5000 fs at 800 K showed that methyl acetate desorbs from the sensor surface, confirming its recyclability. These results highlight the excellent electrical and magnetic properties of the VTe2 doped system, making it a promising candidate for the design of methyl acetate sensors. |
doi_str_mv | 10.1039/d4cp03497j |
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Among these materials, VTe2, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for the development of methyl acetate sensors by investigating the stability and electronic properties of metal-doped VTe2 systems (Ti, Sc, Ru, and Y) using ab initio molecular dynamics (AIMD) simulations at 300 K and density functional theory (DFT) calculations. The results indicate that the doping system can be stable at 300 K. Doping VTe2 enhances spin polarization, increases the overall magnetic moment of the system, and maintains good conductivity. This suggests its potential for use in magnetic sensor applications. Among these systems, Ti-, Sc-, and Y-doped surfaces exhibited chemical adsorption, while the Ru-doped surface showed physical adsorption. Additionally, molecular dynamics simulations conducted over 5000 fs at 800 K showed that methyl acetate desorbs from the sensor surface, confirming its recyclability. These results highlight the excellent electrical and magnetic properties of the VTe2 doped system, making it a promising candidate for the design of methyl acetate sensors.</description><identifier>ISSN: 1463-9076</identifier><identifier>ISSN: 1463-9084</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d4cp03497j</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Adsorption ; Density functional theory ; Design for recycling ; Doping ; Electron spin ; Electronic properties ; Energy consumption ; First principles ; Magnetic moments ; Magnetic properties ; Molecular dynamics ; Polarization (spin alignment) ; Recyclability ; Ruthenium ; Scandium ; Sensors ; Surface chemistry ; Transition metal compounds</subject><ispartof>Physical chemistry chemical physics : PCCP, 2024-12, Vol.26 (48), p.29825-29833</ispartof><rights>Copyright Royal Society of Chemistry 2024</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Guan-nan, Wang</creatorcontrib><creatorcontrib>Zhang, Hong</creatorcontrib><title>First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y)</title><title>Physical chemistry chemical physics : PCCP</title><description>Transition metal dichalcogenide (TMD) sensors feature a large surface-to-volume ratio, high sensitivity, fast response time, and low energy consumption. Among these materials, VTe2, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for the development of methyl acetate sensors by investigating the stability and electronic properties of metal-doped VTe2 systems (Ti, Sc, Ru, and Y) using ab initio molecular dynamics (AIMD) simulations at 300 K and density functional theory (DFT) calculations. The results indicate that the doping system can be stable at 300 K. Doping VTe2 enhances spin polarization, increases the overall magnetic moment of the system, and maintains good conductivity. This suggests its potential for use in magnetic sensor applications. Among these systems, Ti-, Sc-, and Y-doped surfaces exhibited chemical adsorption, while the Ru-doped surface showed physical adsorption. Additionally, molecular dynamics simulations conducted over 5000 fs at 800 K showed that methyl acetate desorbs from the sensor surface, confirming its recyclability. These results highlight the excellent electrical and magnetic properties of the VTe2 doped system, making it a promising candidate for the design of methyl acetate sensors.</description><subject>Adsorption</subject><subject>Density functional theory</subject><subject>Design for recycling</subject><subject>Doping</subject><subject>Electron spin</subject><subject>Electronic properties</subject><subject>Energy consumption</subject><subject>First principles</subject><subject>Magnetic moments</subject><subject>Magnetic properties</subject><subject>Molecular dynamics</subject><subject>Polarization (spin alignment)</subject><subject>Recyclability</subject><subject>Ruthenium</subject><subject>Scandium</subject><subject>Sensors</subject><subject>Surface chemistry</subject><subject>Transition metal compounds</subject><issn>1463-9076</issn><issn>1463-9084</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNpdjk1LAzEURYMoWKsbf0HATYWO5judpRSrQkHQKrgqmeSNTZnOxEkG6b83orhwde-Dcx8HoXNKrijh5bUTNhAuSr09QCMqFC9KMhOHf12rY3QS45YQQiXlI_S58H1MReh9a31oIOKYBrfHXYvTBrBxsetD8vk0rcMR2ujbdxz6LkCffMa7Gu8gbfYNNhaSSfA9fV0Bwy4zebKPCXYRT1Z-ip_tFD8NU_x2eYqOatNEOPvNMXpZ3K7m98Xy8e5hfrMsQjZOhZHOSUEZlaCEEpqCFgroTFlrSqUVraTWFaskQM1rxgTjxNXOMcmM47riYzT5-ZuVPwaIab3z0ULTmBa6Ia455VzzkuYco4t_6LYb-jbbZUqwmeJKlPwLnrZrCA</recordid><startdate>20241211</startdate><enddate>20241211</enddate><creator>Guan-nan, Wang</creator><creator>Zhang, Hong</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20241211</creationdate><title>First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y)</title><author>Guan-nan, Wang ; Zhang, Hong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p146t-a5dd541215e646471e746e186cca96761b577b2b5eef3f224230dfdd252ad37b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Adsorption</topic><topic>Density functional theory</topic><topic>Design for recycling</topic><topic>Doping</topic><topic>Electron spin</topic><topic>Electronic properties</topic><topic>Energy consumption</topic><topic>First principles</topic><topic>Magnetic moments</topic><topic>Magnetic properties</topic><topic>Molecular dynamics</topic><topic>Polarization (spin alignment)</topic><topic>Recyclability</topic><topic>Ruthenium</topic><topic>Scandium</topic><topic>Sensors</topic><topic>Surface chemistry</topic><topic>Transition metal compounds</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Guan-nan, Wang</creatorcontrib><creatorcontrib>Zhang, Hong</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Guan-nan, Wang</au><au>Zhang, Hong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y)</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2024-12-11</date><risdate>2024</risdate><volume>26</volume><issue>48</issue><spage>29825</spage><epage>29833</epage><pages>29825-29833</pages><issn>1463-9076</issn><issn>1463-9084</issn><eissn>1463-9084</eissn><abstract>Transition metal dichalcogenide (TMD) sensors feature a large surface-to-volume ratio, high sensitivity, fast response time, and low energy consumption. Among these materials, VTe2, with its spin polarization, shows potential as a magnetic sensor. This study aims to provide theoretical guidance for the development of methyl acetate sensors by investigating the stability and electronic properties of metal-doped VTe2 systems (Ti, Sc, Ru, and Y) using ab initio molecular dynamics (AIMD) simulations at 300 K and density functional theory (DFT) calculations. The results indicate that the doping system can be stable at 300 K. Doping VTe2 enhances spin polarization, increases the overall magnetic moment of the system, and maintains good conductivity. This suggests its potential for use in magnetic sensor applications. Among these systems, Ti-, Sc-, and Y-doped surfaces exhibited chemical adsorption, while the Ru-doped surface showed physical adsorption. Additionally, molecular dynamics simulations conducted over 5000 fs at 800 K showed that methyl acetate desorbs from the sensor surface, confirming its recyclability. These results highlight the excellent electrical and magnetic properties of the VTe2 doped system, making it a promising candidate for the design of methyl acetate sensors.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d4cp03497j</doi><tpages>9</tpages></addata></record> |
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subjects | Adsorption Density functional theory Design for recycling Doping Electron spin Electronic properties Energy consumption First principles Magnetic moments Magnetic properties Molecular dynamics Polarization (spin alignment) Recyclability Ruthenium Scandium Sensors Surface chemistry Transition metal compounds |
title | First-principles study on the adsorption and sensing properties of methyl acetate on VTe2 doped systems (Ti, Sc, Ru, Y) |
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