Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study

Journal of Molecular Modeling, Год журнала: 2023, Номер 29(6)

Опубликована: Май 6, 2023

Язык: Английский

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In Situ Ti-Embedded SiC as Chemiresistive Nanosensor for Safety Monitoring of CO, CO2, NO, NO2: Molecular Modelling by Conceptual Density Functional Theory

Russian Journal of Physical Chemistry B, Год журнала: 2024, Номер 18(1), С. 49 - 66

Опубликована: Фев. 1, 2024

Язык: Английский

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Nanomaterials for Sustainable Energy in Hydrogen-Fuel Cell: Functionalization and Characterization of Carbon Nano-Semiconductors with Silicon, Germanium, Tin or Lead through Density Functional Theory Study

Russian Journal of Physical Chemistry B, Год журнала: 2024, Номер 18(2), С. 607 - 623

Опубликована: Апрель 1, 2024

Язык: Английский

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Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

Sensor Review, Год журнала: 2023, Номер 43(4), С. 266 - 279

Опубликована: Июнь 10, 2023

Purpose The purpose of this paper is to investigate the ability transition metals (TMs) iron-, nickel- and zinc-doped graphene nanosheet for adsorption toxic gas nitric oxide (NO). results have provided a favorable understanding interaction between TM-doped NO molecule. Design/methodology/approach A high performance as sensor demonstrated by modeling material’s transport characteristics means Langmuir three-layered ONIOM/ density functional theory method. model has been done with ONIOM using CAM-B3LYP LANL2DZ 6–311G (d, p) basis sets Gaussian 16 revision C.01 program towards formation NO→TM(Mn, Co, Cu)-doped on Gr nanosheet. Findings changes charge Mn-, Co- Cu-doped orderly achieved as: ΔQ Co-doped = +0.309 >> Mn-doped −0.074 > −0.051. Therefore, number concluded more remarkable transfer However, based nuclear magnetic resonance spectroscopy, sharp peaks around Cu doped surface C19 close junction N2 Co17 observed. In addition, sheet large effect bond orbitals C8–Cu 17, C15–Cu 17 C16–Cu17 in Cu-doped/Gr which shown maximum occupancy. amounts ΔGads,NO→Mn−Co through IR computations polarizability exhibited that indicated most energy gap because from nitrogen atom nanosheet, though display="inline">ΔG(NO→Cu−C)0> stretchy="true">(NO→Co−C)0>ΔG(NO→Mn−C)0. Originality/value This research aims explore hazardous pollutant “NO” carbon nanostructure “TM” iron, nickel zinc evaluate effectiveness parameters various nanosheets.

Язык: Английский

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Computational Modelling of Boron Nitride Nanosheet for Detecting and Trapping of Water Contaminant

Russian Journal of Physical Chemistry B, Год журнала: 2024, Номер 18(1), С. 67 - 82

Опубликована: Фев. 1, 2024

Язык: Английский

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Efficient CO2 adsorption using chitosan, graphene oxide, and zinc oxide composite

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

Опубликована: Фев. 7, 2024

Abstract This study was deeply focused on developing a novel CTS/GO/ZnO composite as an efficient adsorbent for CO 2 adsorption process. To do so, design of experiment (DOE) done based RSM-BBD technique and according to the DOE runs, various samples were synthesized with different GO loading (in range 0 wt% 20 wt%) ZnO nanoparticle’s wt%). A volumetric setup used investigate effect temperature 25–65 °C) pressure 1–9 bar) obtained uptake capability. quadratic model developed method predict capacity sample within space. In addition, process optimization conducted optimum values GO, ZnO, temperature, around 23.8 wt%, 18.2 30.1 °C, 8.6 bar, respectively, highest 470.43 mg/g. Moreover, isotherm kinetic modeling Freundlich (R = 0.99) fractional order most appropriate models, respectively. Also, thermodynamic analysis ∆H°, ∆S°, ∆G° − 19.121 kJ/mol, 0.032 kJ/mol K, 9.608 indicating exothermic, spontaneously, physically molecules composite’s surface. Finally, renewability minor loss in efficiency about 4.35% after ten cycles, demonstrating resulting has good performance robustness industrial capture purposes.

Язык: Английский

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Structural, Electromagnetic and Thermodynamic Analysis of Ion Pollutants Adsorption in Water by Gallium Nitride Nanomaterial: a Green Chemistry Application

Russian Journal of Physical Chemistry B, Год журнала: 2024, Номер 18(2), С. 533 - 548

Опубликована: Апрель 1, 2024

Abstract Gallium nitride (Ga–N) nanocage can effectively remove alkali and alkaline earth metal ions from water. Therefore, it has been found a selective competition for cations in the Ga–N. The electronic, magnetic thermodynamic properties of alkali-alkaline ion-adsorbed Ga–N have investigated using density functional theory. results denote that alkali/alkaline earth-metal systems are stable compounds, with most adsorption site being center cage ring. In addition, because charge transfer to show clear n-type adsorbing behavior. absorption atoms on occur via chemisorption. this article, behavior trapping main group Li + , Na K Be 2+ Mg Ca by gallium nanocone was observed sensing water cations. essence covalent traits these clusters displayed similar energy value image PDOS p states N, d Ga s orbitals including /Be through treatment. partial (PDOS) also estimate certain assembly between which indicate complex dominant metallic features an exact degree nanocage. Furthermore, NMR spectroscopy indicated remarkable peaks around elements during ion detection removal water; however, there some fluctuations chemical shielding behaviors isotropic anisotropy attributes. all accounted $$\Delta G_{R}^{o}$$ amounts very close, demonstrate agreement measured specifications methodologies reliability computing values.

Язык: Английский

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Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Sensor Review, Год журнала: 2024, Номер 44(2), С. 179 - 193

Опубликована: Март 22, 2024

Purpose This study aims to investigate the potential of decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in air. Design/methodology/approach BNNc was modeled presence doping atoms titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase sensing ability BNNc. In this research, calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level theory. The trapping CO molecules (Ti, V, Cr, Co, Cu, Zn)–BNNc has successfully incorporated because binding formation consisting C → Ti, Zn. Findings Nuclear quadrupole resonance data indicated that Cu-doped or Co-doped on pristine high fluctuations between Bader charge versus electric potential, be appropriate options highest tendency electron accepting adsorption process. Furthermore, nuclear magnetic spectroscopy explored yield ordered follows: Cu > Co >> Cr Zn ˜ V> Ti exhibits strength covalent bond CO. fact, introduce spin polarization specifies these surfaces may used magnetic-scavenging surface detector. Gibbs free energy based IR exhibited given number donor sites CO, stabilities complexes owing considered as: →Cu–BNNc Co–BNNc Cr–BNNc V–BNNc Zn–BNNc Ti–BNNc. Originality/value using materials modeling approaches decorating nanomaterials is supposed new efficient nanosensors applications selective monoxide.

Язык: Английский

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The influence of Sc, V, Cr, Co, Cu, Zn as ferromagnetic semiconductors implanted on B5N10-nanocarrier for enhancing of NO sensing: An environmental eco-friendly investigation

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1237, С. 114666 - 114666

Опубликована: Май 27, 2024

Язык: Английский

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Influence of Transition Metals for Emergence of Energy Storage in Fuel Cells through Hydrogen Adsorption on the MgAl Surface

Russian Journal of Physical Chemistry B, Год журнала: 2024, Номер 18(2), С. 398 - 418

Опубликована: Апрель 1, 2024

Язык: Английский

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