Russian Journal of Physical Chemistry B最新文献

{"title":"Rapid Formation of Coating on the Surface of Cubic Boron Nitride by Thermal Explosion Reaction","authors":"Dan Hui Han,&nbsp;Chong Peng,&nbsp;Bao Yan Liang,&nbsp;Guang Tong Zhou,&nbsp;Bin Hao Wang","doi":"10.1134/S1990793124701549","DOIUrl":"10.1134/S1990793124701549","url":null,"abstract":"<p>Through thermal explosion reaction, a composite coating was formed on the surface of cubic boron nitride particles using Ti/carbon black/polytetrafluoroethylene/cubic boron nitride powders as raw materials. The results indicate that after the thermal explosion reaction, the coating on the surface of cubic boron nitride particles mainly comprised Ti, TiC, TiN, and TiB₂ phases. When the cubic boron nitride content in the raw material was less than 50%, its surface was well coated. The coating had a relatively small structure composed of a large number of nanoscale particles. A reaction mechanism underlying the thermal explosion-induced surface coating of cubic boron nitride had been proposed.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"71 - 75"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Liquid CO2 Phase Change Explosion Excitation Agent Formulation Optimization and Thermal Stability Study","authors":"M.-R. Du,&nbsp;Z.-F. Chen,&nbsp;R.-S. Wang,&nbsp;T.-Z. Wang,&nbsp;S.-S. Hu,&nbsp;W. Cao,&nbsp;Y.-H. Chen","doi":"10.1134/S1990793124701537","DOIUrl":"10.1134/S1990793124701537","url":null,"abstract":"<p>In order to study the technology of liquid CO₂ phase transition explosion and optimize the thermal safety performance of the initiating agent formulation, a reference was made to the classic British formula. The optimized formulation of the initiating agent obtained by using the MATLAB calculation program was tested for its combustion characteristics, sensitivity characteristics, thermal decomposition characteristics and thermal stability performance by ignition test, sensitivity test, thermogravimetric analysis, differential scanning calorimetry, and temperature resistance test. The thermodynamic data obtained were theoretically calculated by the Ozawa method, and the long-term use temperature of the initiating agent was calculated according to empirical formulas. The initiating agent cannot be ignited in the open air. It is feasible to design an optimized formulation by accurately controlling the content of ammonium oxalate, which can also regulate its thermochemical stability to a certain extent.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"57 - 70"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Study on Enhanced Conversion Efficiency of MAPbI3/({mathbf{CuIn}_{x}}{mathbf{Ga}_{{1 - x}}}{mathbf{Se}_{2}}) Heterojunction Solar Cells","authors":"N. Mekhaznia,&nbsp;B. Zaidi,&nbsp;M. A. Tag,&nbsp;I. Saouane","doi":"10.1134/S1990793124701550","DOIUrl":"10.1134/S1990793124701550","url":null,"abstract":"<p>This study focuses on optimizing the performance of MAPbI₃/<span>({text{CuI}}{{{text{n}}}_{x}}{text{G}}{{{text{a}}}_{{1 - x}}}{text{S}}{{{text{e}}}_{2}})</span> heterojunction solar cells to achieve enhanced efficiency through computational simulations using SCAPS-1D. We investigated the influence of variations in the Ga/Ga + In ratio within<span>(~{text{CuI}}{{{text{n}}}_{x}}{text{G}}{{{text{a}}}_{{1 - x}}}{text{S}}{{{text{e}}}_{2}})</span> the absorber layer on device performance. The simulation results revealed a direct correlation between the gallium content and the <i>J</i>–<i>V</i> parameters; we identified an optimum ratio that maximized the efficiency. Subsequently, we explored the effect of absorber layer thickness, acceptor density, interface defects, and operating temperature on device performance, focusing on the optimum gallium content in the <span>({text{CuI}}{{{text{n}}}_{x}}{text{G}}{{{text{a}}}_{{1 - x}}}{text{S}}{{{text{e}}}_{2}})</span> layer. Under optimized conditions, the results indicate that adjusting the gallium content can significantly enhance the designed solar cell performance, resulting in impressive characteristics, including an open-circuit voltage of 1.2847 V, a short-circuit current density of 25.2992 mA/cm², a fill factor of 89.54%, and an overall efficiency of 29.10%. These findings highlight the crucial significance of the gallium content and provide valuable insights for advancing sustainable photovoltaic technologies.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"76 - 84"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photoluminescence Improvements and Decay Time Enhancements in Novel Eu doped AgLa(PO3)4 Luminophores","authors":"L. Ajili,&nbsp;A. Selmi,&nbsp;H. Rahmouni,&nbsp;A. Elboughdiri,&nbsp;N. Sdiri,&nbsp;M. Férid,&nbsp;K. Horchani-Naifer","doi":"10.1134/S1990793124701513","DOIUrl":"10.1134/S1990793124701513","url":null,"abstract":"<p>Polycrystalline powders of AgLa_1−<i>x</i>Eu_<i>x</i>(PO₃)₄ (with <i>x</i> = 0.01, 0.05, 0.10 and 0.20) were synthesized using the flux method. These powders were systematically characterized by scanning electron microscopy, energy dispersive X-ray detector, X-Ray diffraction, fourier transform infrared spectroscopy, and photoluminescence spectroscopy. All diffractograms show similarity and correspond to the monoclinic structure of lanthanum phosphate. Spectroscopic properties of the Eu³⁺ doped AgLa(PO₃)₄ at room temperature are also investigated and showed significant improvement in the red emission intensity and decay time for ⁵D₀ → ⁷F₁ transition (590 nm), which embodies the fluorescent decay characteristic of microsized phosphors, indicating potential applications in opto-electronic devices.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"21 - 28"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research Progress in the Regulation of Wave Absorbing Properties of Carbon-Based Materials","authors":"Y. Chen,&nbsp;Z. Y. Zhang,&nbsp;X. Q. Yin,&nbsp;F. Zhang","doi":"10.1134/S1990793124701641","DOIUrl":"10.1134/S1990793124701641","url":null,"abstract":"<p>With the increasingly serious electromagnetic wave pollution, the development of high-performance electromagnetic wave absorption materials has become a hot spot. Carbon based wave absorbing materials have excellent chemical stability, high electrical conductivity, strong dielectric loss, adjustable structure, easy composite, etc., and have broad development prospects as wave absorbing materials. In this paper, the research progress of carbon-based absorbing materials in recent years is reviewed, including carbon nanostructures in different dimensions (one-dimensional, two-dimensional and three-dimensional) and various types of carbon composites (dielectric/carbon, magnetic/carbon). Based on the absorption mechanism of electromagnetic wave, the factors affecting the absorption properties are discussed, including electrical conductivity, dielectric constant and magnetic permeability. The representative carbon-based wave absorbing materials and their mechanism of wave absorbing ability are analyzed. The modification strategies of carbon based absorbing materials are summarized, and the future research direction of carbon based absorbing materials is prospected.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"171 - 192"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of Molecular Structure and Physico-chemical Properties of Boron Nitride Nanomaterial for Capturing Transition Metals (Chromium, Manganese, Iron, Zinc, Tungsten or Cadmium): a Theoretical Study","authors":"F. Mollaamin,&nbsp;M. Monajjemi","doi":"10.1134/S1990793124701665","DOIUrl":"10.1134/S1990793124701665","url":null,"abstract":"<p>Soil pollution caused by potentially toxic transition metals has become a worldwide environmental issue. Geogenic processes and anthropogenic activities are two important sources of soil pollution. Soils may inherit toxic transition metals from parent materials; however, soil pollution mostly results from industrial and agricultural activities. Contamination by transition metals can be indicated by the changes in chemical, biochemical, and microbial properties of soils and plant responses. The target of this research is removing transition metals of chromium (Cr), manganese (Mn), iron (Fe), zinc (Zn), tungsten (W), cadmium (Cd) from soil due to nanomaterial-based boron nitride nanocage (B₅N₁₀-nc). The electromagnetic and thermodynamic attributes of toxic transition metals trapped in B₅N₁₀-nc was depicted by materials modeling. The encapsulation of these elements occurs via chemisorption. It has been studied the behavior of trapping of Cr, Mn, Fe, Zn, W, Cd by B₅N₁₀-nc for sensing the soil metal cations. B₅N₁₀-nc was designed in the existence of transition metals (Cr, Mn, Fe, Zn, W, Cd). Case characterization was performed by DFT method. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the partial density of states between the <i>p</i> states of boron and nitrogen in B₅N₁₀-nc with <i>d</i> states of transition metals in X ↔ B₅N₁₀-nc complexes (X= Cr, Mn, Fe, Zn, W, Cd). Furthermore, the nuclear magnetic resonance (NMR) analysis indicated the notable peaks surrounding Cr, Mn, Fe, Zn, W, Cd through the trapping in the B₅N₁₀-nc during atom detection and removal from soil; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of toxic metal, metalloid and nonmetal elements adsorption by B₅N₁₀-nc (atom sensor) have been indicated as: Cd &gt; Zn &gt; Fe &gt; Cr &gt; Mn ≈ W. In this article, it is proposed that toxic metal, metalloid and nonmetal elements–adsorbed might be applied to design and expand the optoelectronic specifications of B₅N₁₀-nc for generating photoelectric instruments toward soil purification.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"200 - 216"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modelling and Characterization of Silicon and Germanium Oxides as Nano-Hybrid Materials for Hydrogen Storage in Cell Batteries: a First-Principle Study","authors":"F. Mollaamin,&nbsp;M. Monajjemi,&nbsp;S. Mohammadi,&nbsp;S. Shahriari","doi":"10.1134/S1990793124701677","DOIUrl":"10.1134/S1990793124701677","url":null,"abstract":"<p>As applied materials for energy storage, Si₅O₁₀–Ge₅O₁₀ can attract considerable attention in materials science. A comprehensive investigation on hydrogen grabbing by Si₅O₁₀–Ge₅O₁₀ was carried out including using density functional theory computations at the CAM–B3LYP–D3/6-311+G(d, p) level of theory. The data represents that if silicon elements are replaced by germanium, the H-grabbing energy will be ameliorated. Electromagnetic and thermodynamic properties of Si₅O₁₀, Ge₅O₁₀ and Si₅O₁₀–Ge₅O₁₀ nanoclusters have been evaluated. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of charge density differences, total density of states and electron localization function for hydrated nanoclusters of H–Si₅O₁₀, H–Ge₅O₁₀ and H–Si₅O₁₀–Ge₅O₁₀–H. 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 germanium over silicon include its higher electron and hole mobility, allowing germanium devices to operate at higher frequencies than silicon devices. Therefore, by combination of Si₅O₁₀ and Ge₅O₁₀, it can be concluded that Si₅O₁₀–Ge₅O₁₀ nanocluster might be appropriate candidate for hydrogen storage in cell batteries.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"217 - 235"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of Oxidative Decolorization of Acid Violet 7 by Peroxydisulfate using Response Surface Methodology, Kinetic, and Thermodynamic Evaluation","authors":"A. Srivastava,&nbsp;N. Srivastava,&nbsp;R. K. Dohare","doi":"10.1134/S1990793124701525","DOIUrl":"10.1134/S1990793124701525","url":null,"abstract":"<p>Response surface methodology based on central composite design was successfully applied to the optimization of the operating conditions in the Fe²⁺ catalyzed decolorization of acid violet 7 using peroxydisulfate. The impact of four process variables, initial dye concentration, concentrations of Fe²⁺, temperature, and pH on the decolorization of acid violet 7 was evaluated. Predicted values of decolorization efficiency were found to be in good agreement with experimental values (<i>R</i>² = 98.18%), which indicated the suitability of the central composite design model employed. The interaction of the parameters is also studied based on its <i>P</i>-value with the help of analysis of variance. The experimental data were examined employing kinetics of both first and second order. The decolorization kinetics of acid violet 7 in the peroxydisulfate process adhered to the principles of second-order reaction kinetics. Initial dye concentration of 2.5 µM, pH of 2.0, temperature 313 K, and Fe²⁺ concentration of 0.6 mM were the best conditions. The predicted decolorization rate under the optimum conditions determined by response surface methodology was 100%. Confirmatory tests were carried out under the optimum conditions and the decolorization rate of 99.6% was observed, which closely agreed with the predicted value. Fe²⁺ activates <span>({{{text{S}}}_{{text{2}}}}{text{O}}_{8}^{{2 - }})</span> to generate sulfate radical ion, amplifying acid violet 7 decolorization. Peroxydisulfate decolorized acid violet 7 with a low activation energy of 45.32 kJ mol^–1 at 2.25 mM starting concentration. The positive Δ<i>G</i> value indicates the non-spontaneity of the decolorization process.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"29 - 40"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT-Modeling of Hydrogen Adsorption on Fe8O12 and Cr8O12 Clusters in Dehydrogenation of Cumol, Ethylbenzole, Propane and Ethane","authors":"N. V. Dokhlikova,&nbsp;A. S. Fedotov,&nbsp;D. Y. Grachev","doi":"10.1134/S1990793124701628","DOIUrl":"10.1134/S1990793124701628","url":null,"abstract":"<p>The reactions of dehydrogenation of ethane to ethylene, propane to propylene, ethylbenzene to styrene, and cumene to α-methylstyrene on the surface of iron and chromium oxide clusters have been studied using quantum chemical modeling. The calculation of sequential two-step adsorption of hydrogen on different active centers of iron and chromium oxide clusters modeling the nanoparticles under study was carried out. According to the analysis of the obtained data, intermediates and products of adsorption complexes on the oxygen active centers of iron and chromium oxide clusters have higher energy stability, which suggests that dehydrogenation reactions proceed through the oxygen active centers of iron and chromium nanoparticles. In addition, a stronger tendency of the iron oxide cluster to form bonds with hydrogen atoms was established, which correlates with experimental data where oxidized iron nanoparticles were reduced during dehydrogenation reactions.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"41 - 56"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Doping Effects in Ternary Aluminum Gallium Nitride Hetero-Cluster Towards High-Electron-Mobility Transistors for Hydrogen Sensing: A Density Functional Theory Study and Energy-Saving","authors":"F. Mollaamin,&nbsp;M. Monajjemi","doi":"10.1134/S1990793124701689","DOIUrl":"10.1134/S1990793124701689","url":null,"abstract":"<p>The nitrogen-polar AlGaN structure is expected to have higher carrier density when it is doped with semiconductor atoms of silicon (Si) or germanium (Ge) and noble metals of palladium (Pd) or platinum (Pt). So, the metal-polar AlGaN electronic devices offer various advantages, such as high breakdown voltage and high-temperature operation. A comprehensive investigation on hydrogen grabbing towards formation of hetero-clusters of AlGaN–H, Si–AlGaN–H, Ge–AlGaN–H, Pd–AlGaN–H, Pt–AlGaN–H 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 silicon or germanium binding induced non-spherical distribution of Si–AlGaN or Ge–AlGaN hetero-clusters. However, a considerable deviation exists from doping atoms of palladium or platinum as electron acceptors on the surface of Pd–AlGaN or Pt–AlGaN hetero-clusters. The doped Si, Ge, Pd, Pt atoms with their nearby N4, N7, N12 atoms in hybrid materials of Si–AlGaN, Ge–AlGaN, Pd–AlGaN, Pt–AlGaN, then N atoms are spin polarized and couple with Si, Ge, Pd, Pt atoms, which result in magnetism. Based on TDOS, the excessive growth technique on doping silicon, germanium, palladium or platinum is a potential approach to designing high efficiency hybrid semipolar gallium nitride devices in a long wavelength zone. The advantages of platinum or palladium over aluminum gallium nitride include its higher electron and hole mobility, allowing platinum or palladium doping devices to operate at higher frequencies than silicon or germanium doping devices. In fact, the study of Si-/Ge-/Pd-/Pt-doped AlGaN hetero-cluster shows promise for a high-performance electronic device and hydrogen gas sensing applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"236 - 254"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856542","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}