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

Kumar Saurav,

N.P. Agnihotri

Langmuir, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 28, 2024

We have conducted a systematic study employing density functional theory (DFT) and quantum of atoms in molecules (QTAIM) to explore the gas sensing capabilities nitrogen-doped single vacancy graphene dots (SV/3N) decorated with transition metals (TM = Mn, Co, Cu). studied interactions between TM@SV/3N four different target gases (AsH3, NH3, PH3, H2S) through computation adsorption energies, charge transfer, noncovalent interaction, states, band gap, work function for 12 distinct systems. Our comprehensive analysis included an in-depth assessment sensors' stability, sensitivity, selectivity, reusability practical applications. findings indicate that Co@SV/3N surface strongly interacts highest energy (−1.15 eV). It shows remarkable sensitivity selectivity toward making it promising candidate PH3 Similarly, Mn@SV/3N exhibits high positioning as suitable NH3 believe this will provide valuable theoretical guidance developing TM@SV/3N-based sensors.

Language: Английский

Adsorption and sensing of SF6 decomposition gases by ruthenium-decorated silicon-doped graphene quantum dots DOI

Kumar Saurav,

N.P. Agnihotri

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 111975 - 111975

Published: Jan. 1, 2025

Language: Английский

Citations

0
Sensing Performance of Fe-Doped C3B Monolayers for Dissolved Gases in Transformer Oil: A Comprehensive DFT Investigation DOI
Xiaoqian Lin, Xin Zhang,

Peng-Bin Pan

et al.

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106186 - 106186

Published: March 1, 2025

Language: Английский

Citations

0
Recent advancements in metal-free nitrides based single-atom catalysts: Nanoarchitectonics and applications DOI Creative Commons

P.A. Aleena,

Gurwinder Singh, Devthade Vidyasagar

et al.

Progress in Materials Science, Journal Year: 2025, Volume and Issue: unknown, P. 101490 - 101490

Published: April 1, 2025

Language: Английский

Citations

0
Metal clusters modified hexagonal boron nitride for adsorption and sensing of lithium batteries thermal runaway gases DOI
Yan Zhang, Cong Qin, Yan Wang

et al.

Sensors and Actuators A Physical, Journal Year: 2024, Volume and Issue: 379, P. 115929 - 115929

Published: Sept. 26, 2024

Language: Английский

Citations

0
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries DOI

Dingqian Yang,

Dandong He,

Manman Yuan

et al.

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 860, P. 141779 - 141779

Published: Dec. 10, 2024

Language: Английский

Citations

0
Adsorption and Sensing Performance of Transition Metal Decorated Graphene Quantum Dots for AsH3, NH3, PH3, and H2S DOI

Kumar Saurav,

N.P. Agnihotri

Langmuir, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 28, 2024

We have conducted a systematic study employing density functional theory (DFT) and quantum of atoms in molecules (QTAIM) to explore the gas sensing capabilities nitrogen-doped single vacancy graphene dots (SV/3N) decorated with transition metals (TM = Mn, Co, Cu). studied interactions between TM@SV/3N four different target gases (AsH3, NH3, PH3, H2S) through computation adsorption energies, charge transfer, noncovalent interaction, states, band gap, work function for 12 distinct systems. Our comprehensive analysis included an in-depth assessment sensors' stability, sensitivity, selectivity, reusability practical applications. findings indicate that Co@SV/3N surface strongly interacts highest energy (−1.15 eV). It shows remarkable sensitivity selectivity toward making it promising candidate PH3 Similarly, Mn@SV/3N exhibits high positioning as suitable NH3 believe this will provide valuable theoretical guidance developing TM@SV/3N-based sensors.

Language: Английский

Citations

0