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

Kumar Saurav,

N.P. Agnihotri

Langmuir, Год журнала: 2024, Номер unknown

Опубликована: Дек. 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.

Язык: 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, Год журнала: 2025, Номер unknown, С. 111975 - 111975

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

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

и другие.

Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 106186 - 106186

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

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

P.A. Aleena,

Gurwinder Singh, Devthade Vidyasagar

и другие.

Progress in Materials Science, Год журнала: 2025, Номер unknown, С. 101490 - 101490

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

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

и другие.

Sensors and Actuators A Physical, Год журнала: 2024, Номер 379, С. 115929 - 115929

Опубликована: Сен. 26, 2024

Язык: Английский

Процитировано

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

и другие.

Chemical Physics Letters, Год журнала: 2024, Номер 860, С. 141779 - 141779

Опубликована: Дек. 10, 2024

Язык: Английский

Процитировано

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, Год журнала: 2024, Номер unknown

Опубликована: Дек. 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.

Язык: Английский

Процитировано

0