Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Фев. 12, 2024

Abstract Tetragonal graphene nano-capsule (TGC), a novel stable carbon allotrope of sp 2 hybridization is designed and doped with phosphorus (P) to study the O 3 SO gas sensitivity via density functional theory calculation. Real frequencies verified natural existence both TGC P-doped (PTGC). Both PTGC suffer structural deformations due interaction gases. The amount charge transfer from adsorbent molecule significantly greater for adsorption than adsorption. energies + complexes are − 3.46 4.34 eV respectively, whereas value decreased 0.29 0.30 respectively. dissociation observed PTGC. A significant variation in electronic energy gap conductivity results which can provide efficient electrical responses blue/red shift optical response proved be way detecting types adsorbed exothermic spontaneous endothermic non-spontaneous. negative change entropy verifies thermodynamic stability all complexes. QTAIM analysis reveals strong covalent or partial interactions between absorbent adsorbate. optimal adsorbent-gas strength makes promising candidates sensing.

Язык: Английский

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Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Langmuir, Год журнала: 2024, Номер 40(29), С. 15332 - 15352

Опубликована: Июль 12, 2024

This study focuses on the geometrical, electronic, and optical properties of γ-graphyne-like novel γ-SiC nanoflake γ-silicon carbide (SiC) monolayer using density functional theory calculations. was revealed to be a stable semiconducting confirmed by negative cohesive energy, real vibrational frequencies, 1.749 eV energy gap. The adsorption COCl

Язык: Английский

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Density Functional Theory Calculations of Tetragonal Graphene Nanobowls for Toxic Heavy Metal Ion Removal from Wastewater

ACS Applied Nano Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 13, 2025

Язык: Английский

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Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study

RSC Advances, Год журнала: 2024, Номер 14(10), С. 7040 - 7051

Опубликована: Янв. 1, 2024

Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare everyday applications, contributing safer, healthier, more sustainable world.

Язык: Английский

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Preparation of K-F zeolite from KOH-excited synthetic powders and efficient selective adsorption of Sr2+ in Cs+/Sr2+ solutions

Separation and Purification Technology, Год журнала: 2025, Номер unknown, С. 132899 - 132899

Опубликована: Апрель 1, 2025

Язык: Английский

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A first principles study of RbSnCl₃ perovskite toward NH₃, SO₂, and NO gas sensing

Nanoscale Advances, Год журнала: 2024, Номер 6(4), С. 1218 - 1226

Опубликована: Янв. 1, 2024

The sensitivity of a RbSnCl 3 perovskite 2D layer toward NH , SO 2 and NO toxic gases has been studied via DFT analysis.

Язык: Английский

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Gas sensitivity research of transition metal (Fe, Zr, Ta, Tc) doped boron nitride nanosheets against indoor toxic gases (CH2O, NH3, Benzene): A DFT perspective

Surfaces and Interfaces, Год журнала: 2024, Номер 52, С. 104837 - 104837

Опубликована: Июль 23, 2024

Язык: Английский

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Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1233, С. 114495 - 114495

Опубликована: Фев. 1, 2024

Язык: Английский

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A first-principles investigation of BF3 and ClF3 gas sensing on N-defected AlN nanosheets

AIP Advances, Год журнала: 2024, Номер 14(4)

Опубликована: Апрель 1, 2024

We conducted theoretical calculations to examine the energetic stability of pristine aluminum nitride (AlN) and N-defected AlN nanosheets, along with their structural, electronic, optical properties, utilizing density functional theory. Furthermore, we explored adsorption properties BF3 ClF3 toxic gases on both nanosheets. Our findings reveal that N-defect nanosheet enhances gas energies (−1.354 −13.263 eV) compared nanosheet. Additionally, absolute value bandgap for increases 3.032 eV, exceeding 2.997 eV The molecules suffer significant deformation due interaction adsorbents. Upon adsorption, diminishes zero. Moreover, recovery time after surpasses Both adsorbents showed a high absorption coefficient over 104 cm−1 in UV region. Significant peak shifting spectra was observed adsorption. pronounced changes following suggest nanosheets are suitable (dissociation) (ClF3) gases.

Язык: Английский

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The adsorption of CO gas on the surface of boron nitride incorporating 2D carbon allotropes: a DFT analysis

Physica Scripta, Год журнала: 2024, Номер 99(6), С. 0659c7 - 0659c7

Опубликована: Май 29, 2024

Abstract The adsorption properties of different Carbon allotropes (i.e., graphene, γ -graphyne, Mobius and R-graphyne) their corresponding Boron (N) Nitrogen incorporated BCN nanostructures toward carbon monoxide (CO) gas are studied via density functional theory calculation. All the adsorbents demonstrated negative formation energies real frequencies, i.e., can be synthesized have dynamical stability. increased due to B N incorporation, although still comparatively low for practical application. highest energy with suitable recovery time is observed structure, about −0.112 eV 77.8 ps, respectively. Very nominal charge transfer Mulliken distribution electrostatic potential map analysis. changes in gap electrical conductivity CO adsorption.

Язык: Английский

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