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
Hauptverfasser: Guan-nan, Wang, Zhang, Hong
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Zhang, Hong
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.
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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. 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source Royal Society Of Chemistry Journals; Alma/SFX Local Collection
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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