Deciphering the electrochemical sensing capability of novel Ga₁₂As₁₂ nanocluster towards chemical warfare phosgene gas: insights from DFT

RSC Advances, Год журнала: 2023, Номер 13(41), С. 28885 - 28903

Опубликована: Янв. 1, 2023

The applications of 3D inorganic nanomaterials in environmental and agriculture monitoring have been exploited continuously; however, the utilization semiconductor nanoclusters, especially for detecting warfare agents, has not fully investigated yet. To fill this gap, molecular modelling novel nanocluster Ga12As12 as a sensor phosgene gas (highly toxic living things environment) is accomplished employing benchmark DFT TD-DFT investigations. Computational tools applied to explore different adsorption sites potential sensing capability nanoclusters. calculated energy (-21.34 ± 2.7 kcal mol-1) ten selected complexes, namely, Pgn-Cl@4m-ring (MS1), Pgn-Cl@6m-ring (MS2), Pgn-Cl@XY66 (MS3), Pgn-O@4m-ring (MS4), Pgn-O@XY66 (MS5), Pgn-O@XY64 (MS6), Pgn-O@Y (MS7), Pgn-planar@Y (MS8), Pgn-planar@X (MS9), Pgn-planar@4m-ring (MS10), manifest remarkable excessive response studied explored electronic properties, such interaction distance (3.05 0.5 Å), gap (∼2.17 eV), softness (∼0.46 hardness (1.10 0.01 electrophilicity index (10.27 0.45 electrical conductivity (∼1.98 × 109), recovery time (∼3 10-12 s-1) values, ascertain elevated reactivity an imperishable sensitivity nanocluster, particularly its complex MS8. QTAIM analysis exhibits presence strong electrostatic bond (positive ∇2ρ(r) values), electron delocalization (ELF < 0.5), chemical (because high all-electron density values). In addition, NBO explores lone pair stabilized by intermolecular charge transfer (ICT) kinds non-covalent interactions. Also, green region existence expressed NCI (between adsorbate) stipulate energetic dominant Furthermore, UV-Vis, thermodynamic analysis, state (DOS) demonstrate maximum absorbance (562.11 nm) least excitation (2.21 eV) MS8, spontaneity process, significant changes HOMO LUMO energies, respectively. Thus, proven be promising influential material monitor real world, study will emphasize informative knowledge experimental researchers use agent (phosgene).

Язык: Английский

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Electrochemical sensing and detection of phosgene and thiophosgene chemical warfare agents (CWAs) by all-boron B38 fullerene analogue: a DFT insight

Zeitschrift für Physikalische Chemie, Год журнала: 2024, Номер 238(9), С. 1753 - 1786

Опубликована: Фев. 17, 2024

Abstract Chemical warfare agents (CWAs) are very toxic and dangerous to all forms of life. With the purpose protecting environment human health, it is essential identify eliminate these threats quickly effectively. B38 nanocage as a sensor rarely discussed therefore detection harmful CWAs (phosgene thiophosgene) by using has been examined density functional theory (DFT) parameters. Optimized geometries, adsorption energies, NCI, NBO, FMO QTAIM studies have used analyze interactions between nanocage. The energy values indicate that adsorbed on in stable manner reaction exothermic. complex T-S@B38-B greatest conductivity, lowest stability maximum sensitivity due its narrow gap 1.9648 eV while T-S@B38-6r, with highest 1.9988 most stable. global reactivity parameters electrophilicity index, chemical hardness softness resultantly leads sensitivity. Van der Waals forces present shown NCI studies. formation new level PDOS results into interaction surface B38. Nanocage sensing capacity evaluated measuring E g value, recovery time complex. shortest for P-Cl@B38-B 5.90 × 10 −3 2.78259 −12 s which more effective detecting CWAs. Consequently, recommended fine future phosgene thiophosgene.

Язык: Английский

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DFT investigation of temozolomide drug delivery by pure and boron doped C₂₄fullerene-like nanocages

Nanoscale Advances, Год журнала: 2023, Номер 5(21), С. 5880 - 5891

Опубликована: Янв. 1, 2023

Unlike C 24 , BC 23 fullerene is a reliable TMZ delivery agent from the theoretical point of view. The –TMZ complex stable and spontaneously formed. Considerable changes in electronic properties upon adsorption gas aqueous phases are observed.

Язык: Английский

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Carbon nanoparticles neutralize carbon dioxide (CO2) in cytotoxicity: Potent carbon emission induced resistance to anticancer nanomedicine and antibiotics

Ecotoxicology and Environmental Safety, Год журнала: 2024, Номер 273, С. 116024 - 116024

Опубликована: Фев. 22, 2024

Excessive carbon emissions, especially CO2 release, have been a global concern. Few studies applied nanotechnology to relieve the ecotoxicity of CO2. Here, we dots (CDs) neutralize We found induced aggregation CDs, which is significance for CDs in enhanced fluorescence intensity but decreased function nanozyme activity, and reduced toxicity bacteria cancer cells. Our data suggest concern release health mediated anticancer drug delivery antibiotics resistance. However, cells can be bioimaging or sensing as simulated investigation by static charged attraction positively with negatively soluble HCO3-. Thus, abrogates nanomedicine efficacy antibacterial may induce resistance patients undergoing chemotherapy therapy. To overcome resistance, apply neutralization impact on reducing biological systems.

Язык: Английский

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Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations

Journal of Materials Science, Год журнала: 2024, Номер 59(11), С. 4548 - 4570

Опубликована: Март 1, 2024

Язык: Английский

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Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection

Chemical Physics, Год журнала: 2025, Номер unknown, С. 112648 - 112648

Опубликована: Фев. 1, 2025

Язык: Английский

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Theoretical Investigation of Al and Ga Doped B12N12 Nanocage for Detecting and Capturing Lung Cancer-Related Volatile Organic Compounds

Kocaeli Journal of Science and Engineering, Год журнала: 2025, Номер 8(1), С. 52 - 59

Опубликована: Май 31, 2025

Acetone and Acrolein, lung cancer-related volatile organic compounds (VOCs), adsorbtion on Pristine Al/Ga doped B_12 N_12 nanocage were employed using Density Functional Theory (DFT). The calculated interaction energies between pristine the molecules indicate strong interactions, suggesting that this material can effectively capture Acrolein molecules. Furthermore, notable changes in electronic band gaps are observed, potential applications molecular detection devices. study then focused investigating effects of doping with aluminum (Al) gallium (Ga) atoms to explore impact nanocage's interactions its properties. Calculations revealed exhibits significantly enhanced molecules, accompanied by unique structure. These results, further supported results dipole moment analysis, highlight for developing materials exhibit high efficiency VOCs capture.

Язык: Английский

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B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

ACS Applied Bio Materials, Год журнала: 2022, Номер 5(12), С. 5887 - 5900

Опубликована: Ноя. 22, 2022

Nanostructures such as nanosheets, nanotubes, nanocages, and fullerenes have been extensively studied potential candidates in various fields since the advancement of nanoscience. Herein, interaction between biguanides (BGN) metformin (MET) on modified covalent organic framework (COF), COF-B, COF-Al was investigated using density functional theory at ωB97XD/6-311+G (d, p) level computation to explore a new drug delivery system. The electronic properties evaluation reveals that surfaces are suited for both molecules. calculated adsorption energies basis set superposition errors (BSSE) ranged −21.20 −65.86 kJ/mol. negative values obtained an indication excellent molecules COF surfaces. Moreover, BGN is better adsorbed COF-B with Eads kJ/mol, while MET = −47.30 analysis quantum atom (QTAIM) explained nature strength intermolecular existing adsorbing noncovalent (NCI) shows weak hydrogen-bond interaction. Other chemical descriptors natural bond orbital (NBO) also agree systems. electron localization function (ELF) discussed, it confirms transitions occurring NBO complexes. In conclusion, suitable effective MET.

Язык: Английский

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Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Авг. 28, 2024

Язык: Английский

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First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies

Journal of Molecular Modeling, Год журнала: 2023, Номер 29(8)

Опубликована: Июль 5, 2023

Язык: Английский

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