Exploration of the Transition Metal-Doped CrS2 Monolayer as a Gas Sensor of Toxic Gases Based on the Density Functional Theory Method DOI
Ying Duan, Yang Xu, Zengming Qin

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Июнь 3, 2025

In order to detect the harmful gases produced in nonferrous metal smelting process, this study uses transition atom (Fe, Co, Ni, and Cu)-doped CrS2 (TM/CrS2) monolayer as a sensing material achieve high-sensitivity detection of CO, HCHO, NO, NO2, SO2 gases. Density functional theory (DFT) calculations indicate that TM/CrS2 structure exhibits relative stability; values Ebind for dopants on substrate are noted -4.565 eV Fe/CrS2, -4.187 Co/CrS2, -5.286 Ni/CrS2, -3.695 Cu/CrS2. Additionally, adsorption energies all systems less than -0.800 (except SO2-Cu/CrS2), indicating chemical adsorption. Analysis band density states indicates electronic properties doped adsorbed have undergone significant changes. Ni/CrS2 Co/CrS2 exhibit high sensitivity (>102) toward five target HCHO-Co/CrS2), thus making them suitable resistive-type sensors. The work function variations Fe/CrS2 system exceed 5%, which can be used WF-based sensor. All above separated from via temperature control. results demonstrate gas-sensing potential materials.

Язык: Английский

Exploration of the Transition Metal-Doped CrS2 Monolayer as a Gas Sensor of Toxic Gases Based on the Density Functional Theory Method DOI
Ying Duan, Yang Xu, Zengming Qin

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Июнь 3, 2025

In order to detect the harmful gases produced in nonferrous metal smelting process, this study uses transition atom (Fe, Co, Ni, and Cu)-doped CrS2 (TM/CrS2) monolayer as a sensing material achieve high-sensitivity detection of CO, HCHO, NO, NO2, SO2 gases. Density functional theory (DFT) calculations indicate that TM/CrS2 structure exhibits relative stability; values Ebind for dopants on substrate are noted -4.565 eV Fe/CrS2, -4.187 Co/CrS2, -5.286 Ni/CrS2, -3.695 Cu/CrS2. Additionally, adsorption energies all systems less than -0.800 (except SO2-Cu/CrS2), indicating chemical adsorption. Analysis band density states indicates electronic properties doped adsorbed have undergone significant changes. Ni/CrS2 Co/CrS2 exhibit high sensitivity (>102) toward five target HCHO-Co/CrS2), thus making them suitable resistive-type sensors. The work function variations Fe/CrS2 system exceed 5%, which can be used WF-based sensor. All above separated from via temperature control. results demonstrate gas-sensing potential materials.

Язык: Английский

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