Detection of C₆H_6, CO₂, and H₂S gases on arsenic (As) and cobalt (Co) doped quantum dots (QDs) nanostructured materials

Zeitschrift für Physikalische Chemie, Год журнала: 2024, Номер 238(6), С. 1123 - 1149

Опубликована: Янв. 12, 2024

Abstract Gas sensors exhibit significant potential due to their widespread use in various applications, such as food packaging, indoor air quality assessment, and real-time monitoring of man-made gas emissions mitigate global warming. The utilization nanostructured materials for sensor adsorbent surfaces has seen remarkable growth over time, though substantial efforts are still needed develop more efficient adsorbents. Consequently, this study investigates the viability metal-doped quantum dots (QDs) prospective gas-sensing adsorption materials. Density functional theory (DFT) calculations employing 6-311 + G(d,p) basis set three functionals (B3LYP, B3LYP-GD3(BJ), ɷB97XD) were utilized investigation. Three environmentally health-significant gases (C 6 H , CO 2 S) chosen adsorbates on arsenic (As) cobalt (Co) functionalized QDs assess performance sensing capabilities resulting QD surfaces. analysis encompassed computation energy, thermodynamic properties, non-covalent interactions, natural bond orbital analysis, other topological aspects both gases. outcomes indicate that GP_As surface exhibits a lower energy gap, rendering it reactive sensitive toward respective S). Moreover, calculated energies investigated systems favorability spontaneity. Notably, our findings suggest QD_As possess superior S compared examined; nonetheless, all studied demonstrate capacities C

Язык: Английский

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Photocatalytic degradation of methylene blue under visible light by cobalt ferrite nanoparticles/graphene quantum dots

Beilstein Journal of Nanotechnology, Год журнала: 2024, Номер 15, С. 475 - 489

Опубликована: Апрель 29, 2024

A simple approach was developed to synthesize cobalt ferrite nanoparticles/graphene quantum dots (CF/GQDs). The material prepared from a homogeneous mixture of iron nitrate, and starch at 140, 180 200 °C in 24 h thermal hydrolysis process. obtained materials were characterised by using X-ray diffraction, scanning electron microscopy, transmission ultraviolet–visible diffuse reflectance spectroscopy, Fourier-transform infrared photoluminescence vibrating-sample magnetometry, nitrogen adsorption/desorption isotherms. Cobalt crystals around 8–10 nm graphene formed directly °C. Stacking GQDs sheets onto the CF nanoparticles resulted CF/GQDs nanoparticles. nanocomposite exhibits satisfactory fluorescent superparamagnetic properties, which are vital for catalytic applications. catalyse significantly degradation methylene blue (MB) under visible light. catalyst can be recycled with an external magnetic field displays suitable stability. Also, it reused three successive experiments loss efficiency about 5%. considered as efficient photocatalyst MB other dyes.

Язык: Английский

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Radon adsorption by carboxyl, phosphate and amine functionalized hexagonal boron nitride as predicted by density functional theory: An approach to radiation protection and environmental pollution control

Diamond and Related Materials, Год журнала: 2025, Номер 153, С. 112089 - 112089

Опубликована: Фев. 12, 2025

Язык: Английский

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Nitrogen-Doped Graphene Quantum Dots for Efficient Detection of Toxic Gas

Journal of Electronic Materials, Год журнала: 2024, Номер 53(7), С. 3569 - 3581

Опубликована: Май 7, 2024

Язык: Английский

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Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga₁₂X₁₂ (X = N, O))

Journal of Computational Biophysics and Chemistry, Год журнала: 2023, Номер 23(01), С. 63 - 77

Опубликована: Авг. 28, 2023

Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and Ge) ([Formula: see text][Formula: text], where X = N, O) as proficient adsorbents for 2,4-dichloropropionic acid (Dal) was conducted using the DFT/[Formula: text]B97X-D functional a 6-311++G(d,p) basis set. Notably, [Formula: text]-decorated nano-structures demonstrated superior efficiency compared to their text] counterparts. In analysis electronic structure, Ga@Si_Dal (GS2) exhibited narrow band gap 3.237 eV between conduction valence bands, signifying heightened system conductivity. For adsorption system, displayed an distance 2.45400 Å, most stable optimal value −2159.31 upon Dal adsorption. GaN@B_Dal (B1) shortest bond length at 1.267 Å. The computed energy values comparative assessment were universally negative, indicating robust interaction adsorbent adsorbate. GaO@Ge_Dal (GG2) boasted negative −4.811 kcal/mol when other surfaces. study underscored GaO@Si_Dal possessing more potent non-covalent than adorned surfaces, substantiated by its higher electron density Laplacian density. This research offers valuable insights both researchers industrialists engaged in combating environmental pollution.

Язык: Английский

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Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

Heliyon, Год журнала: 2023, Номер 9(10), С. e20682 - e20682

Опубликована: Окт. 1, 2023

In recent years, scientists have been actively exploring and expanding biosensor technologies materials to meet the growing societal demands in healthcare other fields. This study aims revolutionize biosensors by using density functional theory (DFT) at cutting-edge B3LYP-GD3BJ/def2tzsvp level investigate sensing capabilities of (Cu, Ni, Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus their potential detect, analyze, sense drug flutamide (FLU) efficiently. Through advanced computational techniques, explore molecular interactions pave way for highly effective versatile biosensors. The adsorption energy values −38.76 kcal/mol, −39.39 −39.37 kcal/mol FLU@Cu–Al12N12, FLU@Ni–Al12N12, FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs studied reactivity conductivity system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 with band gap 0.267 eV, 2.197 2.932 respectively. These results suggest preferably Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions system. Quantum atom molecule (QTAIM) Non-covalent interaction (NCI) confirm nature strength interactions. Overall, our findings surfaces show promise as electronic detection real-world applications. We encourage experimental researchers use (Al12N12), particularly Al12N12@Cu,

Язык: Английский

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Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus: Outlook from computational study

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100348 - 100348

Опубликована: Окт. 28, 2023

Excessive sugar consumption has been correlated with various adverse health outcomes, encompassing both short-term and long-term implications for human well-being. Traditional approaches detection, such as chromatography, spectroscopy, enzymatic assays, necessitate significant time, specialized equipment, expertise. In this study, we explore the potential of phosphorus-doped Gallium nitride (P@GaNNT) aluminum (P@AlNNT) nanotubes novel means to detect three distinct sugars: fructose (F), glucose (G), xylose (X). To investigate their capabilities, employ density functional theory (DFT) computations at B3LYP-D3(BJ)/def2-SVP methodology. The molecular orbital analysis complexes provided evidence reduced energy gap (Eg) values compared surfaces in pristine states. X_P@AINNT interaction was most stable complex, an value 4.408eV while G_P@AINNT reactive Eg 0.545eV. When these were evaluated a solvent (water), stability found be higher than reactivity, evidenced by increased each complex. Results from topological studies (QTAIM NCI) showed presence covalent, electrostatic, weak van der Waals interactions among atoms systems. adsorption energies F_P@AlNNT F P@GaNNT indicated that chemisorbed onto P@AlNNT P@GaNNT, -1.442eV -1.469eV, respectively. On other hand, physiosorbed on P@AlNNT, based positive results adsorption. This study demonstrated valuable tools detection.

Язык: Английский

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Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100297 - 100297

Опубликована: Сен. 5, 2023

Cancer remains a major global health concern, necessitating the development of novel and more effective treatment strategies. This research focused on exploring potential silicene as nano-drug delivery platform. Silicene, two-dimensional honeycomb structure, has garnered attention an alternative to graphene, germanenes, stanenes due its comparative advantages in interfacing with micro or nano electronic devices. In this study, we investigated co-doping Ag-doped B, N, P, S evaluate their adsorbents for delivering dacarbazine (DCB). Density functional theory (DFT) calculations at ωB97XD/def2SVP level were utilized analyze sensitivity, conductivity, stability, reactivity. The geometry optimization results revealed that introduction co-dopants significantly reduced Ag52—Si30 bond Ag-functionalized surface from 2.589 Å range 2.241–2.074 Å. Likewise, similar post-co-doping magnitude reduction effect was observed energy gaps, interactions ranging 3.1186—3.7325 eV. Regarding adsorption characteristics, Ead values indicated physisorption P-co-doped chemisorption S-co-doped system, 28.399, 147.445, 235.100, -141.345 kcal/mol, respectively. After incorporating basis set superposition error (BSSE) correction calculated energies, adjusted obtained follows: dcb_B@AgSi, dcb_P@AgSi, dcb_N@AgSi exhibited 28.400, 135.103, 147.446 Meanwhile, dcb_S@AgSi displayed -142.344 kcal/mol. Furthermore, analyzing using QTAIM NCI presence non-covalent interactions, well partial covalent interactions. study sheds light promising therapeutic co-doped systems efficient agents insights gained could pave way advanced drug enhanced sensitivity stability.

Язык: Английский

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Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100352 - 100352

Опубликована: Окт. 26, 2023

Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus theoretical simulations based on density functional theory at ɷB97XD/def2svp level computation to examine their potential act effectively as phosgene gas adsorbent materials. According our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with molecules. It was discovered improved in conductivity stability adsorption Ni_Str01_Cl became more conductive. The variation HOMO LUMO energies graphically depicted State (DOS) plots. For all complexes, significant intramolecular interactions between filled unfilled orbitals observed. Co_Str02 also exhibited maximum perturbation energies, which shows it is stable investigated adsorption. active sites realized from MESP map are clear evidence capacity studied Topology analysis suggests both covalent nature noncovalent interaction. Furthermore, non-covalent interaction demonstrated weak bonded vdW type metal molecule. This good COCl2 molecule adsorbing complexes. From calculation, Ni-Str01_Cl observed negative -6.531 eV a short distance strong chemisorption whereas positive found other Hence, Ni_Str01 considered better compared surfaces. groundwork using bases detect molecules laid by current research.

Язык: Английский

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2D/0D Heterojunction Fluorescent Probe with Schottky Barrier Based on Ti₃C₂T_X MXene Loaded Graphene Quantum Dots for Detection of H₂S During Food Spoilage

Advanced Functional Materials, Год журнала: 2024, Номер unknown

Опубликована: Сен. 3, 2024

Abstract Hydrogen sulfide (H 2 S) contamination of food has raised widespread public health concerns, leading to substantial medical and economic burdens. Herein, a 2D/0D heterojunction fluorescent probe (TCTG) with Schottky barriers (SB) is designed synthesized, utilizing Ti 3 C T x MXene‐loaded graphene quantum dots (GQDs), for the detection H S during spoilage. The microstructures observed through SEM TEM reveal that uniformly sized GQDs are evenly attached surface monolayer . chemisorption between facilitates charge transfer formation SB, resulting in intramolecular (ICT) effects. With introduction S, TCTG (50%) exhibits highest sensitivity, selectivity, anti‐interference properties, ultra‐fast fluorescence transient reaction (3s) remarkably low limit 41.82 ppb as well noticeable color change. When reacted ICT effects inhibited, recovery photoinduced electron (PET) quenching. Notably, effectively utilized detect changes levels raw foods assess their quality. Overall, significance this study its potential revolutionize spoilage detection, offering fast, reliable, sensitive method ensure safety reduce associated

Язык: Английский

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