Adsorptions of C₅F₁₀O decomposed compounds on the Cu-decorated NiS₂ monolayer: a first-principles theory

Molecular Physics, Год журнала: 2023, Номер 121(3)

Опубликована: Янв. 12, 2023

This study using the first-principles theory investigates geometric and electronic properties of Cu-decorated NiS2 (Cu–NiS2) monolayer, adsorption sensing performance Cu–NiS2 monolayer upon five C5F10O decomposed species, in order to explore its potential evaluate operation status C5F10O-based insulation devices. It is found that Cu atom prefers be trapped on H1 site with formation energy −3.09 eV without cluster issue. The chemisorption determined Cu–NiS2/C2F6O3 an −1.05 eV, while physisorption identified C3F6, CF2O, C2F6 CF4 systems. analyses property recovery reveal strong a reusable C3F6 or CF2O sensor at room temperature, high-sensitive one-shot C2F6O3 instead not suitable for due low sensitivity. work meaningful terms proposing novel material application power system ensure good devices.Research Highlights Cu-decorating behaviours pristine are studied.The mechanisms species expounded.The as resistance-type gas explored.

Язык: Английский

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Multifunctional 2D g-C₄N₃/MoS₂ vdW Heterostructure-Based Nanodevices: Spin Filtering and Gas Sensing Properties

ACS Sensors, Год журнала: 2022, Номер 7(11), С. 3450 - 3460

Опубликована: Ноя. 7, 2022

Two-dimensional (2D) magnetic materials are the key to development of new generation in spintronics technology and engineering multifunctional devices. Herein, electronic, spin-resolved transmission, gas sensing properties 2D g-C4N3/MoS2 van der Waals (vdW) heterostructure have been investigated by using density functional theory with non-equilibrium Green's function method. First, vdW demonstrates ferromagnetic half-metallicity superior adsorption capacity for molecules. The spin-dependent electronic transport g-C4N3/MoS2-based nanodevice is obviously regulated parallel or anti-parallel spin configuration electrodes, leading perfect single-spin conduction behavior a nearly 100% filtering efficiency, negative differential resistance effect, other interesting electrical phenomena. Moreover, exhibits directional dependency strong anisotropic under bias windows, indicating that electric current propagates more easily through vertical direction than horizontal direction. physical mechanisms revealed analyzed presenting bias-dependent transmission spectra combination projected local device states. Finally, sensor sensitive CO, NO, NO2, NH3 molecules chemisorption type. chemical leads formation electrons on scattering center ultimately affects properties, resulting maximum sensitivity reaching 6.45 NO at 0.8 V. This work not only reveals high anisotropy, filtering, outstanding promising material but also provides an insight into further application futuristic nanodevices.

Язык: Английский

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Construction of LaF₃ QD-modified SnS₂ nanorod composites for ultrasensitive detection of H₂S

Journal of Materials Chemistry A, Год журнала: 2023, Номер 11(18), С. 9942 - 9954

Опубликована: Янв. 1, 2023

In this paper, LaF 3 QD modified SnS 2 nanorods were used to create an ultrasensitive sensor for detecting the SF 6 decomposition product H S.

Язык: Английский

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Optimal design of a cathode flow field for performance enhancement of PEM fuel cell

Applied Energy, Год журнала: 2023, Номер 343, С. 121226 - 121226

Опубликована: Май 9, 2023

Язык: Английский

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Ni decorated ReS2 monolayer as gas sensor or adsorbent for agricultural greenhouse gases NH3, NO2 and Cl2: A DFT study

Materials Today Chemistry, Год журнала: 2024, Номер 38, С. 102114 - 102114

Опубликована: Май 17, 2024

Язык: Английский

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Self-powered photodetector of GaN/Sc₂CCl₂ heterojunction with high carrier mobility and polarization sensitivity

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

GaN/Sc 2 CCl heterojunction carrier mobility reaches up to 5670 cm V −1 s and photocurrent 12.78 a 0 per photon.

Язык: Английский

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

Surfaces and Interfaces, Год журнала: 2022, Номер 31, С. 102111 - 102111

Опубликована: Июнь 9, 2022

Язык: Английский

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Construction of ultra-fast hydrogen sensor for dissolved gas detection in oil-immersed transformers based on titanium dioxide quantum dots modified tin dioxide nanosheets

Sensors and Actuators B Chemical, Год журнала: 2023, Номер 393, С. 134141 - 134141

Опубликована: Июнь 12, 2023

Язык: Английский

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Density Functional Theory Study of Adsorption of Dissolved Gas in Transformer Oil on a Metal (Ag, Pd, and Pt)-Doped NbSe₂ Monolayer

ACS Applied Nano Materials, Год журнала: 2023, Номер 6(7), С. 5517 - 5526

Опубликована: Март 23, 2023

Dissolved gas detection is very important for an oil-immersed transformer fault. We examined the adsorption characteristics and sensitivity processes of monolayer NbSe2 doped with Ag, Pd, Pt on five typical gases (H2, CO, CO2, CH4, C2H2) in using first-principles calculations. While Pd–NbSe2 system only has great desorption properties H2 at high temperature, Ag/Pt–NbSe2 outstanding possessions ambient temperature. Therefore, micro-nanomaterials prepared by Ag/Pd/Pt–NbSe2 are expected to be used as sensors detecting H2. The systems can C2H2 temperature temperatures, but effect not excellent. Micro-nanomaterials Pd/Pt–NbSe2 have excellent performance CH4 CO2 candidates sensors. This paper systematically studies potential application a metal-doped oil dissolution provides theoretical guidance detection. It theoretically proven that scheme dissolved oil.

Язык: Английский

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Pt Nanoparticles on Vertically Aligned Large-Area MoS₂Flakes for Selective H₂Sensing at Room Temperature

ACS Applied Nano Materials, Год журнала: 2023, Номер 6(4), С. 2527 - 2537

Опубликована: Фев. 8, 2023

The increasing demand of hydrogen (H2) as an alternative clean fuel emboldened the parallel development extremely sensitive room-temperature H2 sensors for safety purposes. Molybdenum disulfide (MoS2) is intriguing material, exhibiting a high chemical sensing ability. However, usage MoS2 in has been limited and usually suffers from low sensitivity selectivity, especially at room temperature. In this work, we report highly selective sensor based on Pt nanoparticle-functionalized vertically aligned large-area flakes. fabricated Pt@MoS2 exhibits value 23%, excellent reproducibility, fast response, complete recovery superior response attributed to spillover effect adsorption sites distributed surface MoS2–Pt interface. influence operating temperature performance also investigated. Density functional theory calculations validate our experimental results demonstrate higher leading improved response. This study offers nanoparticle-sensitized potential candidate low-power near future vehicles related technologies.

Язык: Английский

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