Russian Journal of Physical Chemistry B最新文献

The Control of the crystal growth of perovskite plays a crucial role in the performance improvement of perovskite solar cells. In this work, we prepared perovskite with lead acetate as a lead source and investigated its effect on the performance of hole transport materials-free perovskite solar cells with carbon electrode. We found that the molar ratio of lead acetate and methyl-ammonium iodide affects the morphology and crystallinity of the prepared perovskite. With the increase of lead acetate content, the performance of the prepared devices improved and the highest efficiency of device was 14.92% at a molar ratio of 1.050 : 3. We used cheap lead acetate to fabricate perovskite solar cells. This study can be attributed to lower fabrication costs of perovskite solar cells and commercialization by combining perovskite with carbon electrode-based perovskite solar cells, which are fabricated using low-cost lead acetate.

As the incremental deficiency of Li resources, it is significant and instant to supersede Li with other earth-abundant elements for electrochemical energy storage devices. While lithium-ion batteries (LIBs) have their difficulties, the demand to improve beyond-lithium batteries goes beyond the issues of sustainability and safety. Accordingly, Na/K-atom energy storage devices, including rechargeable batteries and ionic capacitors with similar energy storage mechanisms to Li-ion devices, have attracted widespread concerns due to the abundant reserves of Na/K and low cost. Therefore, in this article, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium-ion, batteries. A comprehensive investigation on hydrogen grabbing by Li₂[SnO–SiO], Na₂[SnO–SiO] or K₂[SnO–SiO] was carried out including using DFT computations at the “CAM–B3LYP–D3/6-311+G (d,p)” level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of Li₂[SnO–SiO]–2H₂, Na₂[SnO–SiO]–2H₂ or K₂[SnO–SiO]–2H₂. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. As the advantages of lithium, sodium or potassium over Sn/ Si possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Sn/Si instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.

In this study, the anticancer drug molecule gemcitabine and single-walled zigzag carbon nanotube (10,0) were optimized using density functional theory and the B3LYP method with a 6-31G basis set. The electronic properties of the nanostructures were then examined both before and after the drug molecule was placed inside and outside the carbon nanotube. The calculations revealed that the most effective approach for the gemcitabine drug molecule was from the side of oxygen atom number 20 towards the external surface of the carbon nanotube, resulting in the highest absorption rate. Additionally, placing the drug molecule both inside and outside the nanotube led to an increase in gap energy and a decrease in the electrical conductivity and metallic properties of the nanostructures.

In this study, the effects of three anionic azo dyes, ponceau 4R (PR), sunset yellow (SY) and titan yellow (TY), on the micellization of the cationic surfactant hexadecyltrimethylammonium bromide (CTAB) in aqueous solutions at different temperatures, K 298.15–328.15, were investigated. Electrical conductivity measurements have been used to determine critical micelle concentrations (CMCs) and hydrophobic and electrostatic interactions in aqueous media for every dye + CTAB solution. One critical micelle concentration (CMC) was found for pure CTAB and every Dye + CTAB system. In the presence of dyes, micelles are formed at lower concentrations. The change in the CMC behavior of CTAB in the presence of dyes indicates that there is a strong interaction between them. Thermodynamic parameters such as the standard enthalpy ((Delta H_{{text{m}}}^{{text{0}}})), standard entropy ((Delta S_{{text{m}}}^{{text{0}}})), and standard Gibbs free energy of micellization ((Delta G_{{text{m}}}^{{text{0}}})) have also been evaluated from the CMC. values of ΔG⁰ were negative, which illustrates a thermodynamically spontaneous micellization process. In addition, thermodynamic data show that, whether in the presence or absence of dyes, the value of ΔH⁰ is negative and the value of ΔS⁰ is positive. However, the values of TΔS⁰ are much higher than ΔH⁰ values, which indicates that the process is entropically driven even though enthalpic effects are favored at higher temperatures.

This study delineates an exhaustive examination of a coaxial direct current corona discharge manifesting under arid atmospheric conditions at standard atmospheric pressure. The geometric parameters and operational conditions display analogies to those conventionally observed in electrostatic precipitators employing a wire-to-plate configuration. The inner electrode is distinguished by a radius of 100 μm, whereas the inter-electrode separation is consistently maintained at 10 cm. The simulations conducted pertain to steady-state conditions, wherein the discharge is perpetuated by the application of a voltage of 45 kV to the inner electrode, with the outer electrode held at ground potential. The influence of the reduction of the inter-electrode distance within the range of approximately 10, 8, 6 cm, and ultimately 4 cm was investigated and the corresponding results were presented. A central emphasis of this inquiry is the generation and transportation of charged particles, along with the ramifications of such phenomena on the current-voltage characteristics of the discharge.

The structural, electronic, optical and thermoelectric properties of parent bulk (existing) MnTe and proposed novel layered MnTe have been investigated computationally utilizing the WIEN2K code and the Full-potential—Linearized Augmented Plane Wave approach using Density Functional Theory. In a novel layered MnTe, Mn and Te valence electrons occurs in the valence band maxima of these compounds in the low energy region (0–0.6 Ry). It is evident that the compounds exhibit a significant peak at the Fermi level, indicating their pure conductivity. In electron density plots the outlines surrounding Mn–Mn and Te–Te are indicative of covalent bonding among them. Then there is an existence of mmetallic bonding is seen by the separate contours of Mn and Te. The optical properties of optical conductivity, dielectric function, reflection, refraction and optical absorption are analysed and compared for bulk and layered MnTe to analyse its optical applications. The thermoelectric properties such as Seebeck Coefficient, power factor, thermal and electrical conductivity are computed and used to calculate the thermoelectric figure of merit of MnTe material in both phases. The results sound good for layered MnTe to be an effective photonic material.

In this work, rubidium and cesium ions are studied as electrolyte additives for lithium-, sodium- or potassium-ion batteries. Therefore, it has been evaluated the promising alternative alkali metals of Rb- or Cs-doped lithium-, sodium-or potassium-ion batteries. A vast study on H-capture by LiRb (GeO–SiO), LiCs(GeO–SiO), NaRb(GeO–SiO), NaCs(GeO–SiO), KRb(GeO–SiO), KCs(GeO–SiO), was carried out including using density functional theory (DFT) computations at the CAM–B3LYP–D3/LANL2DZ,6–311+G(d, p) level of theory. The hypothesis of the hydrogen adsorption phenomenon was figured out by density distributions of CDD, TDOS, LOL for nanoclusters of LiRb(GeO–SiO)–2H₂, LiCs(GeO–SiO)–2H₂, NaRb(GeO–SiO)–2H₂, NaCs(GeO–SiO)–2H₂, KRb(GeO–SiO)–2H₂, KCs(GeO–SiO)–2H₂. As the benefits of lithium, sodium or potassium over Ge/Si possess its higher electron and hole motion, permitting lithium, sodium or potassium devices to operate at higher frequencies than Ge/Si devices. A small portion of Rb or Cs entered the Ge–Si layer to replace the Li, Na or K sites might improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Finally, the results have shown that the cluster of KCs(GeO–SiO), LiCs(GeO–SiO) and NaCs(GeO–SiO) may have the most tensity for electron accepting owing to hydrogen grabbing. Among these, K-ion batteries seem to show the most promise in terms of Rb or Cs doping.

Since microtubules stabilities as tubulin polymers for various activities in a cell depend on several items such as Stathmin, GTP hydrolysis, and Taxol, by this research assembling ↔ disassembling affected by these major parts have been accomplished via docking a molecular simulation in one frame, simultaneously. Different models have been proposed that link the tubulin heterodimer nucleotide content and the role of GTP hydrolysis with microtubule assembly and dynamics. Here, we used Monte Carlo simulation for thermodynamics data of microtubule assembly. In addition, for a novel and comprehensive research of micro-tubule structure in one image frame simultaneously, we simulated the alpha and beta tubulin structures, sthatmin curvature as well as GTPs, MAPs according to dynamics behavior during interactions with other cell components in microtubule. We also modeled various systems including one molecule stathmin interacts with four subunits tubulins (βαβα) for building a tight ternary complex, interaction between Taxol with β-tubulin {T-β}(PDB ID: 7TUB) and αβ-tubulin tetramers in the presence of stathmin curvature {T-(S-βαβα)} (PDB ID: 1 FFX), as well as with α,β-tubulin dimers (DB ID: 1TUB){T-(α,β)} in lack of stathmin, finally, with alpha-beta tubulin tetramers (DB ID: 6WVR) in lack of stathmin {T-(βαβα)} through docking and molecular dynamic simulation for any further comparison. Since large concentrations of free β in plasma solution increase the risk of cancer, it should be reduced and should be packed quickly with a dynamic reaction. By this work, we exhibited the H–F hydrogen bonding can decrease the free β tubulin in plasma. Fluorine atom in Taxol increases the effectiveness of this drug for treatment of some cancer diseases. Finally, the average RMSD and timeline of interactions confirmed the stability of complexes during dynamics structure of microtubule.

While lithium-ion batteries have their difficulties, the demand to improve beyond-lithium batteries goes beyond the issues of sustainability and safety. With the pressure for renewable energy resources and the enchantingly digitalized current lifestyle, the need for batteries will augment. Therefore, in this article, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium-ion, batteries. A comprehensive investigation on hydrogen grabbing by Li[SiO–GeO], Na[SiO–GeO] or K[SiO–GeO] was carried out including using DFT computations at the “CAM–B3LYP–D3/6-311+G(d, p)” level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of Li[SiO–GeO]–2H₂, Na[SiO–GeO]–2H₂ or K[SiO–GeO]–2H₂. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. As the advantages of lithium, sodium or potassium over Si/Ge possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Si/Ge instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.

Zinc oxide (ZnO) monolayers as a typical two-dimensional material has also been wide considered. Herein, based on first-principles calculations, the effect of individual water adsorption and hydroxyl group functionalization on the atomic and electronic structures of ZnO monolayer has been investigated. A comprehensive investigation on H₂O grabbing by ZnO nanocluster was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G(d, p) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to H/OH binding induced non-spherical distribution of ZnO nanocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for ZnO and ZnO(H₂O). A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO surface towards formation of ZnO (H₂O) complex due to labeling atoms of O1, Zn15, O27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO might have more impressive sensitivity for accepting the electrons in the process of H/OH adsorption. It is considerable that when all surface atoms of ZnO are coated by OH and H groups, the semiconducting behavior is recovered. This work has opened a new avenue for preparing potential high-performance ZnO-based optoelectronic instruments.