Computational Studies on the Nitrogen-Doped Graphene Quantum Dots as Potential Sensor for Hazardous Gases

Kumar, Saurav; Bhuiya, Modhurima; Palai, Deepak Kumar; Agnihotri, Neha

doi:10.1007/s11664-024-11122-9

J. Electron. Mater.

2024

DOI: 10.1007/s11664-024-11122-9

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Computational Studies on the Nitrogen-Doped Graphene Quantum Dots as Potential Sensor for Hazardous Gases

Saurav Kumar,

Modhurima Bhuiya,

Deepak Kumar Palai

et al.

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2024

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Cited by 3 publications

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Mechanism of ammonium adsorption onto the surface of heteroatom doped graphene quantum dots

Kumar,

Agnihotri

2024

Materials Today Communications

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Mechanism of ammonium adsorption onto the surface of heteroatom doped graphene quantum dots

Kumar,

Agnihotri

2024

Materials Today Communications

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Tuning optical excitations of graphene quantum dots through selective nitrogen doping

Kumar,

Agnihotri

2024

Sustainable Chemistry One World

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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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Computational Studies on the Nitrogen-Doped Graphene Quantum Dots as Potential Sensor for Hazardous Gases

Cited by 3 publications

References 35 publications

Mechanism of ammonium adsorption onto the surface of heteroatom doped graphene quantum dots

Mechanism of ammonium adsorption onto the surface of heteroatom doped graphene quantum dots

Tuning optical excitations of graphene quantum dots through selective nitrogen doping

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

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Computational Studies on the Nitrogen-Doped Graphene Quantum Dots as Potential Sensor for Hazardous Gases

Cited by 3 publications

References 35 publications

Mechanism of ammonium adsorption onto the surface of heteroatom doped graphene quantum dots

Mechanism of ammonium adsorption onto the surface of heteroatom doped graphene quantum dots

Tuning optical excitations of graphene quantum dots through selective nitrogen doping

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