DFT insights into the TM(Cu, Ni, Ag) and TMO(CuO, NiO, Ag2O) modified HfSe2 for detecting PD fault gases

Bi, Maoqiang; Xie, Chuanlin; Wu, Hao; Liu, Chenmeng; Tong, Zhonghe; Du, Yingtai; Jiang, Tianyan

doi:10.1016/j.comptc.2024.114755

Computational and Theoretical Chemistry

2024

DOI: 10.1016/j.comptc.2024.114755

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DFT insights into the TM(Cu, Ni, Ag) and TMO(CuO, NiO, Ag2O) modified HfSe2 for detecting PD fault gases

Maoqiang Bi,

Chuanlin Xie,

Hao Wu

et al.

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Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products

Wang,

Xie,

Liu

et al. 2024

Computational and Theoretical Chemistry

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Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products

Wang,

Xie,

Liu

et al. 2024

Computational and Theoretical Chemistry

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Metal-enhanced carbon-nitrogen material for selective detection of hazardous gases: Insights from interface electronic states

Gu,

Tao,

Dastan

et al. 2024

Surfaces and Interfaces

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Adsorption and Sensing Performance of Transition Metal Decorated Graphene Quantum Dots for AsH₃, NH₃, PH₃, and H₂S

Kumar,

Agnihotri

2024

Langmuir

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We have conducted a systematic study employing density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) to explore the gas sensing capabilities of nitrogen-doped single vacancy graphene quantum dots (SV/3N) decorated with transition metals (TM = Mn, Co, Cu). We have studied the interactions between TM@SV/3N and four different target gases (AsH 3 , NH 3 , PH 3 , and H 2 S) through the computation of adsorption energies, charge transfer, noncovalent interaction, density of states, band gap, and work function for 12 distinct adsorption systems. Our comprehensive analysis included an in-depth assessment of sensors' stability, sensitivity, selectivity, and reusability for practical applications. Our findings indicate that the Co@ SV/3N surface strongly interacts with PH 3 , with the highest adsorption energy (−1.15 eV). It shows remarkable sensitivity and selectivity toward PH 3 , making it a promising candidate for PH 3 gas sensing applications. Similarly, Mn@SV/3N exhibits high sensitivity and selectivity toward NH 3 , positioning it as a suitable candidate for NH 3 gas sensing applications. We believe this study will provide valuable theoretical guidance for developing TM@SV/3N-based gas sensors.

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DFT insights into the TM(Cu, Ni, Ag) and TMO(CuO, NiO, Ag2O) modified HfSe2 for detecting PD fault gases

Cited by 3 publications

References 45 publications

Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products

Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products

Metal-enhanced carbon-nitrogen material for selective detection of hazardous gases: Insights from interface electronic states

Adsorption and Sensing Performance of Transition Metal Decorated Graphene Quantum Dots for AsH₃, NH₃, PH₃, and H₂S

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DFT insights into the TM(Cu, Ni, Ag) and TMO(CuO, NiO, Ag2O) modified HfSe2 for detecting PD fault gases

Cited by 3 publications

References 45 publications

Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products

Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products

Metal-enhanced carbon-nitrogen material for selective detection of hazardous gases: Insights from interface electronic states

Adsorption and Sensing Performance of Transition Metal Decorated Graphene Quantum Dots for AsH3, NH3, PH3, and H2S

Contact Info

Product

Resources

About

Adsorption and Sensing Performance of Transition Metal Decorated Graphene Quantum Dots for AsH₃, NH₃, PH₃, and H₂S