Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective

Journal of Molecular Modeling, Год журнала: 2023, Номер 29(4)

Опубликована: Март 29, 2023

Язык: Английский

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Electrochemistry of 2D-materials for the remediation of environmental pollutants and alternative energy storage/conversion materials and devices, a comprehensive review

Sustainable materials and technologies, Год журнала: 2024, Номер 40, С. e00963 - e00963

Опубликована: Май 8, 2024

Язык: Английский

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Breathing in danger: Understanding the multifaceted impact of air pollution on health impacts

Ecotoxicology and Environmental Safety, Год журнала: 2024, Номер 280, С. 116532 - 116532

Опубликована: Июнь 7, 2024

Air pollution, a pervasive environmental threat that spans urban and rural landscapes alike, poses significant risks to human health, exacerbating respiratory conditions, triggering cardiovascular problems, contributing myriad of other health complications across diverse populations worldwide. This article delves into the multifarious impacts air utilizing cutting-edge research methodologies big data analytics offer comprehensive overview. It highlights emergence new pollutants, their sources, characteristics, thereby broadening our understanding contemporary quality challenges. The detrimental effects pollution are examined thoroughly, emphasizing both short-term long-term impacts. Particularly vulnerable identified, underscoring need for targeted risk assessments interventions. presents an in-depth analysis global disease burden attributable offering comparative perspective illuminates varying different regions. Furthermore, it addresses economic ramifications quantifying losses, discusses implications public policy care systems. Innovative intervention measures explored, including case studies demonstrating effectiveness. paper also brings light recent discoveries insights in field, setting stage future directions. calls international cooperation tackling underscores crucial role awareness education mitigating its exploration serves not only as scientific discourse but clarion call action against invisible insidious making vital read researchers, policymakers, general public.

Язык: Английский

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Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H₂S gas

RSC Advances, Год журнала: 2022, Номер 12(47), С. 30365 - 30380

Опубликована: Янв. 1, 2022

The application of nickel complexes nicotinic acid hydrazide ligand as a potential gas-sensor and adsorbent material for H2S gas was examined using appropriate density functional theory (DFT) calculations with the ωB97XD/Gen/6-311++G(d,p)/LanL2DZ method. FT-IR spectrum synthesized exhibited medium band at 3178 cm-1 attributed to ν(NH) stretching vibrations strong bands 1657 1600 corresponding presence ν(C[double bond, length m-dash]O) m-dash]N) vibration modes. In nickel(ii) complex, experience negative shifts 1605 1580 cm-1, respectively, compared ligand. This indicates coordination carbonyl oxygen azomethine nitrogen atoms Ni2+ ion. Thus, sensing mechanism indicated short recovery time that work function value increases all complexes, necessitating an excellent sensor material. profound assertion given complex surfaces very dense stability regards their relevant binding energies various existing studies.

Язык: Английский

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Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

ACS Applied Bio Materials, Год журнала: 2023, Номер 6(3), С. 1146 - 1160

Опубликована: Фев. 21, 2023

In view of the research-substantiated comparative efficiency nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying transition metal (Au, Os, Pt)-decorated B12N12 nanocages in adsorption fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered cancers breast, colon, rectum, cervix. Three different metal-decorated interacted 5Fu oxygen (O) fluorine (F) sites, resulting six adsorbent-adsorbate whose reactivity sensitivity were investigated using density functional theory computation B3LYP/def2TZVP level special emphasis on structural geometry, electronic, topology analysis as well thermodynamic properties systems. While electronic studies predicted Os@F having lowest most favorable Egp Ead 1.3306 eV -11.9 kcal/mol, respectively, evaluation showed Pt@F to have thermal energy (E), heat capacity (Cp), entropy (ΔS) values negative ΔH ΔG while that greatest degree chemisorption magnitude -204.5023 kcal/mol observed energies ranging from -12.0 138.4 Au@F lower upper borders. The quantum atoms molecules results show had noncovalent interactions a certain partial covalency but none covalent interaction corroborated by showing interactions, though varying degrees, very little trace steric hindrance or electrostatic interactions. Overall, study notwithstanding good performance adsorbent considered, potential delivery 5Fu.

Язык: Английский

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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

RSC Advances, Год журнала: 2023, Номер 13(20), С. 13624 - 13641

Опубликована: Янв. 1, 2023

A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases: gas, benzene solvent, ethanol solvent water. This research was carried out phases order predict best possible phase for adsorption toxic gases. Analysis electronic properties shows that energy gap follows NH3@C24H12-Mg < PH3@C24H12-Mg AsH3@C24H12-Mg. The results obtained from studies show all calculated energies are negative, indicating nature is chemisorption. can be arranged an increasing trend performance noted gas compared other studied counterparts. interaction between adsorbed gases surfaces a non-covalent nature, as confirmed by atoms-in-molecules (QTAIM) interactions (NCI) analysis. overall suggest we infer C24H12-Mg more efficient AsH3 than PH3 NH3.

Язык: Английский

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Adsorption of Gases on Fullerene-like X₁₂Y₁₂ (X = Be, Mg, Ca, B, Al, Ga, C; Y = C, Si, N, P, O) Nanocages

Energy & Fuels, Год журнала: 2023, Номер 37(18), С. 14053 - 14063

Опубликована: Авг. 30, 2023

Density functional theory calculations are carried out to investigate the adsorption behaviors of CO2, NO, CO, and NH3 on 12 fullerene-like X12Y12 (B12N12, Al12N12, Ga12N12, B12P12, Al12P12, Ga12P12, Be12O12, Mg12O12, Ca12O12, C12Si12, C12N12, C24) nanocages. The molecular electrostatic potential (MESP) analysis suggests that, for example, B12N12, Ga12N12 nanocages, electron-rich regions centered N atoms. deepest MESP minimum (Vmin) values suggest that replacement C atoms in C24 by XY units increases nature nanocage. Generally, CO2 is found be physisorbed, while chemisorbed NO strongly adsorbed CO An important result Vmin nanocages linearly proportional their or energies. quantum molecules strong covalent interactions CO2/Ca12O12, NO/Ca12O12, NO/C24, CO/C24, NH3/C24 systems.

Язык: Английский

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Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations

Materials Today Sustainability, Год журнала: 2022, Номер 21, С. 100294 - 100294

Опубликована: Дек. 16, 2022

Язык: Английский

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Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

Energy & Fuels, Год журнала: 2023, Номер 37(2), С. 1353 - 1369

Опубликована: Янв. 9, 2023

While hydrogen combustion generates a lot of energy and can be done in variety ways, the primary challenge utilizing is obtaining an efficient storage material. Herein, potential Ga12As12 as adsorbent material was investigated within framework density functional theory (GGA-DFT) computations at B3LYP-GD3BJ/def2tzvp level theory. The study systematically conducted by increasing number molecular adsorptions (n = 1–4) Ga- As- sites Results showed that adsorption on As site preferred binding this closer to DoE requirement. Via DFT-GGA with incorporation D3 dispersion, we demonstrated nanocluster store up four hydrogens calculated gravimetric wt % 5.71%, 6.5 proposed DoE. Average energies for both Ga were observed −0.49 −0.84 eV, respectively, which range H2 according electronic properties, thermodynamics, state disclosed linear relationship increase adsorption. This trend also seen energy, shows higher molecules nanocage increases. Ab initio dynamics simulations divulged studied system considerably stable room temperature extreme temperatures. Based utilization GGA exchange correlations, confirmation stability via ab MD simulations, high desorption (1454 K), computed (5.71), close standard (6.5%), strongly believe proper surface engineering could further improve overall properties suitability toward applications.

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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