Adsorption of toxic and harmful gas CO on TM (Ni, Pd, Pt) doped MoTe2 monolayer: A DFT study

Wang, Miaolin; Cheng, Sihan; Zeng, Wen; Zhou, Qu

doi:10.1016/j.surfin.2022.102111

Cited by 26 publications

(24 citation statements)

References 58 publications

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“…57 The E ad of each gas adsorption system was calculated using eq 1. 22,27 = E E E E ad suf/gas suf gas (1) where E suf/gas is the total energy of the system after gas adsorption on pristine or TM-doped GeTe, E suf represents the energy of the pristine or TM-doped GeTe, and E gas is the energy of the gas molecules. The binding energy (E b ) was used to evaluate the binding force between the TM dopant and pristine GeTe surface and was calculated using eq 2.…”

Section: Computational Detailsmentioning

confidence: 99%

“…In addition, the most stable gas adsorption structure can be obtained by analyzing the adsorption structure and E ad . The E ad of each gas adsorption system was calculated using eq . , E ad = E suf / gas − E suf − E gas where E suf/gas is the total energy of the system after gas adsorption on pristine or TM-doped GeTe, E suf represents the energy of the pristine or TM-doped GeTe, and E gas is the energy of the gas molecules.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Gas detection using nanosensing materials has received considerable attention from researchers due to its high sensitivity, fast response, and low cost. − In recent years, two-dimensional (2D) materials, including traditional metal oxides, graphene, phosphides, and transition-metal dichalcogenides (TMDs), have been extensively applied in other gas detection fields. ,− These materials possess merits, such as a large surface-to-volume ratio and desirable carrier mobility for gas adsorption. However, the zero-band gap property of some materials (i.e., graphene) limits their application and development. − Conversely, TMDs such as MoX 2 (X = S, Se, and Te), WX 2 (X = S and Se), and GeX (X = Se and Te) have appropriate band gaps.…”

Section: Introductionmentioning

confidence: 99%

“…However, the zero-band gap property of some materials (i.e., graphene) limits their application and development. − Conversely, TMDs such as MoX 2 (X = S, Se, and Te), WX 2 (X = S and Se), and GeX (X = Se and Te) have appropriate band gaps. In particular, GeX (X = Se and Te) has received much attention as a novel 2D gas-sensing material due to its similar structure to black phosphorus. ,− The GeTe monolayer has received considerable interest from researchers because of its high mobility, moderate band gap, and air stability. , Nevertheless, compared with other pure TMD materials, the intrinsic GeTe monolayer has weak gas adsorption and sensing capabilities and is unable to detect gases with strong sensitivity and good selectivity. − Based on previous studies, doping 2D materials with metal atoms can considerably improve their gas adsorption and sensing performance. Rh, Au, Pd, and Ag are typical transition metals (TMs) used for doping.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption and Sensing Performance of Vented Gases from Lithium-Ion Batteries on Transition-Metal-Doped GeTe Nanosheets: A DFT Investigation

Zhang

Tang

Yuan

et al. 2023

ACS Appl. Nano Mater.

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Online monitoring of vented gases released by lithium-ion batteries (LIBs) during the early stages of thermal runaway is a potential method for ensuring the operational state of LIBs. Using the density functional theory method, the adsorption and sensing performances of transition-metal (TM) (Rh, Au, Pd, and Ag)-doped GeTe monolayers toward vented gases from LIBs were analyzed by calculating the adsorption energy, charge transfer, deformation charge density, density of states, work function, sensitivity, and recovery time. Results demonstrate that TM-doped GeTe monolayers have superior adsorption properties and sensitivity for CO 2 , CO, C 2 H 2 , and C 2 H 4 compared with pure GeTe. This study provides theoretical guidance for designing a new gas nanosensor to detect the vented gases emitted from LIBs during thermal runaway.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Adsorption and Sensing Performance of Vented Gases from Lithium-Ion Batteries on Transition-Metal-Doped GeTe Nanosheets: A DFT Investigation

Zhang

Tang

Yuan

et al. 2023

ACS Appl. Nano Mater.

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“…The results demonstrate that intrinsic MoTe 2 's adsorption performance for CO is poor in the two different physical adsorption setups. The electrical conductivity and other characteristics of the MoTe 2 monolayer can be improved by doping TM (Ni, Pd, Pt) 40 …”

Section: Introductionmentioning

confidence: 99%

2D‐TMDs based electrode material for supercapacitor applications

Ali

Afzal

Iqbal

et al. 2022

Intl J of Energy Research

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Transition metal dichalcogenides (TMDs) have been attracted the researchers to design high-performance electrodes to elevate power and energy density for better performance of energy storage devices. The attraction is due to the better surface area, high conductivity with distinct oxidation states, and the layered structure of TMDs. These characteristics persuade the TMDs to be the most favorable contenders to store energy via a cross-charge storage structure.TMDs belong to the family of two dimensions (2D) materials. This review article focused on graphene, molybdenum disulfide (MoS 2 ), and tungsten disulfide (WS 2 ) based electrode materials for supercapacitor applications. MoS 2 showed remarkable chemical/physical characteristics like tunable bandgap, specific surface area, mechanical friction, and high wear resistance. The researchers showed that the nanostructured materials of MoS 2 have exceptional characteristics and tremendous potential as supercapacitor electrodes. The MoS 2 composites have porous and hollow structures that display better energy storage characteristics. MoS 2 has excellent potential to fill the gap as an electrode material for energy storage devices and eco-friendly applications. There is much opportunity for scientific progress in the interdisciplinary sector. The nanostructures of WS 2 have auspicious qualities like good surface area, and excellent electrochemical characteristics, which make the WS 2 a super candidate for supercapacitor application. The WS 2 -based composites also showed excellent results for supercapacitors and other energy storage devices. Herein we study comparatively the properties of these materials discus as capacitance, energy density, power density, rate of retention, cyclic stability, and electrochemical properties.

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Machine Learning‐Assisted Research and Development of Chemiresistive Gas Sensors

Yuan,

Luo,

Meng

2024

Adv Eng Mater

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The traditional trial‐and‐error testing to develop high‐performance chemiresistive gas sensors is inefficient and fails to meet the high demand for sensors in various industries. Machine learning can address the limitations of trial‐and‐error testing and can be effectively utilized for enhancing, developing, and designing sensors. This review first discusses the prediction of critical mechanism parameters of gas‐sensitive materials by machine learning, including adsorption energy, band gap, thermal conductivity, and dielectric constant. Secondly, it proposes that machine learning can improve five performance indexes: selectivity, response/recovery time, stability, sensitivity, and accuracy. Machine learning also facilitates the development and structural design of gas‐sensitive new materials. In addition, the potential of machine learning to optimize the sensor arrays is investigated, including reducing the number of sensors, identifying the best array combination, and improving recognition and detection capabilities. Finally, this paper discusses the challenges and limitations of machine‐learning assisted chemiresistive gas sensors in practical applications and envisions their future development.This article is protected by copyright. All rights reserved.

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Adsorption of toxic and harmful gas CO on TM (Ni, Pd, Pt) doped MoTe2 monolayer: A DFT study

Cited by 26 publications

References 58 publications

Adsorption and Sensing Performance of Vented Gases from Lithium-Ion Batteries on Transition-Metal-Doped GeTe Nanosheets: A DFT Investigation

Adsorption and Sensing Performance of Vented Gases from Lithium-Ion Batteries on Transition-Metal-Doped GeTe Nanosheets: A DFT Investigation

2D‐TMDs based electrode material for supercapacitor applications

Machine Learning‐Assisted Research and Development of Chemiresistive Gas Sensors

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