Determination of Ground State Structures of Sn_x⁻ (x=21–35) Clusters

ChemPhysChem, Год журнала: 2023, Номер 25(4)

Опубликована: Дек. 12, 2023

In this work, an unbiased global search with a homemade genetic algorithm was performed to investigate the structural evolution and electronic properties of Sn

Язык: Английский

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Toxic gas removal using transition metal-decorated Cyclo[18]carbon: A first principles prevision

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1238, С. 114724 - 114724

Опубликована: Июнь 24, 2024

Язык: Английский

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The possibility of using the Zn (II) Butadiyne-linked porphyrin nanoring for detection and adsorption of AsH3, NO2, H2O, SO2, CS2, CO, and CO2 gases

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1241, С. 114829 - 114829

Опубликована: Авг. 25, 2024

Язык: Английский

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Theoretical investigation of the sensing performance of XCN and Y2S (X = H, Cl and Y = H, O) hazardous gases by pristine and decorated Be10O10 nanoring. A DFT Perspective

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Окт. 9, 2024

Язык: Английский

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Enhancing catalytic efficiency: InSe quantum dots’ role in hydrogen evolution reaction

Journal of Electroanalytical Chemistry, Год журнала: 2024, Номер unknown, С. 118806 - 118806

Опубликована: Ноя. 1, 2024

Язык: Английский

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Gas sensing performance of pristine and metal doped B9N9 nanoring for CO, NO, SO and CO2 gas molecules

Chinese Journal of Physics, Год журнала: 2024, Номер 91, С. 612 - 631

Опубликована: Авг. 1, 2024

Язык: Английский

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Aromaticity and substitution effect of the mono-boron-nitrogen-replaced analogues of cyclo[18]carbon

Chemical Physics Letters, Год журнала: 2024, Номер 860, С. 141816 - 141816

Опубликована: Дек. 12, 2024

Язык: Английский

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A Dft Study on the Sensor Performance of a Bilayer Boron Cluster (B48) for Nh3, No, and No2

Опубликована: Янв. 1, 2024

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Язык: Английский

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Adsorption, sensor properties, AIM analysis, docking of an anticancer drug benzamide on nanocones: SERS, solvent effects and DFT investigation

Journal of Computational Biophysics and Chemistry, Год журнала: 2024, Номер 23(05), С. 641 - 655

Опубликована: Апрель 19, 2024

Using first principles, the electrical response of carbon nanocones (NC) to drug benzamide (BZE) was investigated using density functional theory (DFT). The adsorption energies BZE at nanocone’s bottom (Complex I), side II), and top III) are −88.35 kcal/mol, −45.46 kcal/mol −48.73 kcal/mol. two other adsorptions, Complexes II III physisorption, however, high value Eads in case Complex I with drop bond lengths suggests that is chemisorption. conductivity has risen as a result considerable decrease nanocone energy gap (from 0.63 eV 0.61 eV, 0.60 eV) caused by BZE. It would be good fit for electronic sensors an appropriate choice detection. Additionally, influences workfunction, which reduced approximately 45.19%, 2.8% 2.05% complexes III. This could workfunction-based sensor detection increase binding affinity reveals will act delivery carrier. Theoretically, anticipated Raman spectra show SERS activity inactive normal modes active spectrum complexes. Compounds exhibit weak noncovalent interactions (NCI) due presence covalent bonding interaction compound I, significant changes nonbonding electron densities observed compared compounds

Язык: Английский

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Improvement of Hydrogen Adsorption on the Simultaneously Decorated Graphene Sheet with Titanium and Palladium Atoms

Langmuir, Год журнала: 2024, Номер 40(27), С. 13879 - 13891

Опубликована: Июнь 26, 2024

In this study, a simultaneously decorated graphene sheet with titanium (Ti) and palladium (Pd) atoms is proposed to improve hydrogen adsorption uptake. Density functional theory (DFT) DFT-D3 correction dispersion study was applied. Initially, the energy, energy band gap, partial density of state (PDOS), thermal stability, H2 desorption temperature for Ti-decorated, Pd-decorated, Ti–Pd-decorated sheets were investigated. Clustering formation Ti-decorated examined in detail. Grand canonical Monte Carlo (GCMC) simulation applied examine isotherm. Simulation results showed that are −0.61 eV 765.4 K, respectively, which significantly higher than those Pd-decorated (−0.108 135.5 K). However, Ti form clusters when their distances from each other less 6 Å. Inserting adaptable metal such as Pd into adjusts −0.544 627.4 K. addition, values Gibbs free changes (ΔG) Ti–Pd has good stability at different temperatures. Calculated isotherm using GCMC method approved suitable performance adsorption. At pressure 60 bar 298 content increases 1.49 wt % on cluster 2.06 sheet. Finally, novel adsorbent storage industry.

Язык: Английский

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