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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Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

Scientific Reports, Год журнала: 2022, Номер 12(1)

Опубликована: Сен. 16, 2022

The utilization of nanostructured materials as efficient catalyst for several processes has increased tremendously, and carbon-based encompassing fullerene its derivatives have been observed to possess enhanced catalytic activity when engineered with doping or decorated metals, thus making them one the most promising nanocage hydrogen evolution reaction (HER) during electro-catalysis. Prompted by these, reported electrochemical, electronic stability advantage, an attempt is put forward herein inspect metal encapsulated, doped, dependent HER C24 effective electro-catalyst HER. Density functional theory (DFT) calculations utilized evaluate four proposed bare systems: (C24), calcium encapsulated (CaencC24), nickel-doped (NidopCaencC24), silver (AgdecNidopCaencC24) at TPSSh/GenECP/6-311+G(d,p)/LanL2DZ level theory. obtained results divulged that, a potential decrease in energy gap (Egap) occurred systems, while sparing increase was upon adsorption onto surfaces, these surfaces where also maintain least EH–L AgdecNidopCaencC24 surface exhibited electrocatalytic compared others. showed that properties systems evinced correspondent result their electrochemical properties, Ag-decorated proficient $$({E}_{ads}^{H})$$ Gibb's free (ΔGH) value. Ni-doped were found both good excellent electro-catalytic property activities.

Язык: Английский

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Comparative study of the efficiency of silicon carbide, boron nitride and carbon nanotube to deliver cancerous drug, azacitidine: A DFT study

Computers in Biology and Medicine, Год журнала: 2023, Номер 154, С. 106593 - 106593

Опубликована: Янв. 30, 2023

Язык: Английский

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Evaluating the detection potential of C59X fullerenes (X = C, Si, Ge, B, Al, Ga, N, P, and As) for H2SiCl2 molecule

Journal of Molecular Liquids, Год журнала: 2023, Номер 387, С. 122621 - 122621

Опубликована: Июль 18, 2023

Язык: Английский

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Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 48(36), С. 13362 - 13376

Опубликована: Янв. 9, 2023

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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The future of polyoxymetalates for biological and chemical apllications

Coordination Chemistry Reviews, Год журнала: 2023, Номер 493, С. 215306 - 215306

Опубликована: Июнь 20, 2023

Язык: Английский

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Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters

ACS Omega, Год журнала: 2023, Номер 8(23), С. 20621 - 20633

Опубликована: Май 31, 2023

Atmospheric pollutants pose a high risk to human health, and therefore it is necessary capture preferably remove them from ambient air. In this work, we investigate the intermolecular interaction between such as CO, CO2, H2S, NH3, NO, NO2, SO2 gases with Zn24 Zn12O12 atomic clusters, using density functional theory (DFT) at meta-hybrid TPSSh LANl2Dz basis set. The adsorption energy of these gas molecules on outer surfaces both types clusters has been calculated found have negative value, indicating strong molecular-cluster interaction. largest observed cluster. general, cluster appears be more effective for adsorbing SO2, NO than Zn12O12, whereas latter preferable NH3. Frontier molecular orbital (FMO) analysis showed that exhibits higher stability upon falling within chemisorption range. shows characteristic decrease in band gap suggesting an increase electrical conductivity. Natural bond (NBO) also suggests presence interactions gases. This was recognized noncovalent, determined by noncovalent (NCI) quantum atoms (QTAIM) analyses. Overall, our results suggest are good candidate species promoting and, thus, can employed different materials and/or systems enhancing or NO2.

Язык: Английский

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In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies

In Silico Pharmacology, Год журнала: 2023, Номер 11(1)

Опубликована: Авг. 9, 2023

Язык: Английский

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Recent Advances on the Functionalities of Polyoxometalate-Based Ionic Liquids

Molecules, Год журнала: 2024, Номер 29(13), С. 3216 - 3216

Опубликована: Июль 6, 2024

Polyoxometalate (POM)-based ionic liquids (POM-ILs) are gaining increasing attention due to their diverse structures and functionalities. POMs in POM-ILs not only act as essential structural building blocks but also play a crucial role functional performance. With the incorporation of POMs, find applications various fields such chemical catalysis, energy science, materials sensors, more. The abundant availability other POM-ILs, along with versatile combination possibilities, present promising opportunities for future. Rather than focusing solely on discovering new current developments this field emphasize exploring functions, leading emergence numerous applications. Summarizing these advancements aids understanding latest trends facilitates rapid evolution. This review examines recent five years' worth results analyze functions categorizing them based unique characteristics.

Язык: Английский

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