Russian Journal of Physical Chemistry B最新文献

{"title":"Magnetic, Optical and Thermoelectric Properties of EuGaN for Next-Generation Energy and Electronic Tehcnologies","authors":"B. Bouabdallah,&nbsp;B. Amiri,&nbsp;A. Nouri,&nbsp;K. Bouferrache,&nbsp;M. A. Ghebouli,&nbsp;M. Fatmi,&nbsp;B. Ghebouli,&nbsp;F. K. Alanazi","doi":"10.1134/S1990793125700484","DOIUrl":"10.1134/S1990793125700484","url":null,"abstract":"<p>This study explores the Magnetic, Optical and thermoelectric properties of europium-doped Gallium Nitride (Eu:GaN) using the Full-Potential Linearized Augmented Plane Wave method within Density Functional Theory framework, employing the Modified Becke–Johnson method. By substituting a Gallium atom with a Europium atom in the hexagonal crystal structure of GaN with a nominal doping rate of 6%, characteristic electronic transitions and localized magnetic moments associated with Eu³⁺ ions were revealed through our calculations. Additionally, optical analysis revealed enhanced Absorption, particularly in the Ultraviolet region, while thermoelectric properties, calculated using the Boltz-TraP program, demonstrated significant enhancements in electrical conductivity and Power Factor up to 800 K. The figure of Merit reached 0.955 at room temperature. These findings highlight the potential of EuGaN for a range of applications, including use in optoelectronics such as ultraviolet detectors, LEDs and ultraviolet photovoltaics, as well as in thermoelectric devices such as waste heat recovery and thermoelectric generators. This paves the way for future research on rare earth-doped materials.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"783 - 791"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011865","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":"Synthesis and Characterization of Silver Nano Wires (Ag-NWs) on MWCNTs Film Based Anode Materials for Li-Ion Batteries","authors":"S. Shahriari,&nbsp;F. Mollaamin,&nbsp;M. Dehghandar,&nbsp;G. Arab,&nbsp;S. Mohammadi,&nbsp;M. Monajjemi","doi":"10.1134/S1990793125700587","DOIUrl":"10.1134/S1990793125700587","url":null,"abstract":"<p>With the development of microelectronics products with high density and high power, it is urgent to improve the electrical and thermal conductivity of electronic paste to achieve the new requirements of packaging materials. In this days Lithium ion batteries amazingly applied in various aspects of our life. With the wide application of lithium ion battery, the lithium ion battery efficiency requires higher technology in view point of cathodic, anodic, and electrolytes materials. In this work, a new synthesis method of Ag-MWCNTs was designed, as well as a composite of Ag nanowires combination with Multi wall carbon Nano tubes (MWCNTs) were fabricated. The MWCNTs/Sn and Ag-NWs core-shell presents remarkable structural features with enhanced conductivity, shortened the Li-ions diffusion distance, and more active area for electrochemical reactions. As a consequence, MWCNTs/Ag-NWs/Sn composite electrode exhibits improved lithium storage properties in terms of high capacity, long cycle life, and excellent rate performance. The objective of this work is based on necessity of future nano technology for lithium ion batteries; therefore, the addition of Ag-MWCNTs effectively improves the electrical, thermal, and mechanical properties of the paste, making it a promising and competitive choice for new packaging materials in the future.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"921 - 929"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011866","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":"An Overview of Physico Chemical Processes for Microfiltration, Ultrafiltration, and Nano-Filtration Membranes, Using Navier–Stokes Equations and Computational Fluid Dynamics","authors":"S. Mohammadi,&nbsp;M. Monajjemi,&nbsp;F. Mollaamin","doi":"10.1134/S199079312570068X","DOIUrl":"10.1134/S199079312570068X","url":null,"abstract":"<p>The computational fluid dynamics enables to predict steady-state mass transfer in a polymeric membrane. The efficiency, robustness, and reliability of recent numerical methods for finding solutions to flow problems have given rise to the implementation of CFD as a broadly used analysis method for engineering problems like membrane separation system. This approach is divided into three methods, including finite difference, finite volume, and finite element, which all of these methods can be applied in industry. The flow of fluids is a basic operation in industry as the transformation of mass requires the flow of raw materials. This transformation may occur through a change in chemical composition or the elimination of compounds for environmental reasons. Gas-liquid phases can be modeled by the Eulerian approach assuming that the two phases flow as non-interpenetrating or interpenetrating continua. The Eulerian model assuming non-interpenetrating continua is often called the volume of fluid (VOF) method, which is a surface-tracking technique for immiscible fluids (hereafter VOF-CFD). In this study we discussed about a setup system for osmotic membrane distillation; (b) hollow fiber flow-cell (c) Concentration profile across an FO membrane in different types of polarization. In addition Nano-filtration membrane (NF) of proton exchange membrane for Fuel Cells has been simulated and multiphase CFD model of PEM fuel cell were discussed for thermal management in electrochemical phenomenon of voltages and amperage versus membrane thickness. Finally, the combination of a population balance model with Eulerian multiphase framework as effective way for predicting number densities and particle size distribution for polymers and macromolecules have been investigated.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"887 - 902"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011573","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":"Effect of the STM Tip Surface States on Electronic-Vibrational Excitations of H2O Molecules Adsorbed on Gold Nanoparticles","authors":"S. Yu. Sarvadii,&nbsp;A. K. Gatin,&nbsp;N. V. Dokhlikova,&nbsp;S. A. Ozerin,&nbsp;V. A. Kharitonov,&nbsp;D. Tastaibek,&nbsp;V. G. Slutskii,&nbsp;M. V. Grishin","doi":"10.1134/S1990793125700629","DOIUrl":"10.1134/S1990793125700629","url":null,"abstract":"<p>In this work we consider inelastic electron tunneling transition through the molecule in the vacuum gap in experiments with scanning tunneling microscope (STM). It was demonstrated that the enhanced density of electronic surface states (DOS) of the STM tip can lead to peak formation in the STM tunneling current spectra. A method was proposed to simulate the surface DOS of the STM tip. Based on the STM-obtained spectra of electron-vibrational excitations of the H₂O molecule, the parameters of surface DOS peak for tungsten tip were calculated. It was demonstrated that surface states and surface resonances with the symmetry <span>(d_{z}^{2})</span> of the W(100) surface provides the formation of tunneling current peak in STM experiments.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"961 - 972"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011867","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":"Isomerization and Dissociation of (CH3)2COO Criegee Intermediate: Ab Initio and RRKM Study","authors":"Y. A. Dyakov,&nbsp;A. I. Rodionov,&nbsp;I. D. Rodionov,&nbsp;I. G. Stepanov,&nbsp;M. G. Golubkov","doi":"10.1134/S1990793125700502","DOIUrl":"10.1134/S1990793125700502","url":null,"abstract":"<p>Criegee Intermediates (CIs), or carbonyl oxides, arise due to ozonolysis of alkenes, which are typical anthropogenic air pollutants. They play an important role in many chemical reactions occurring both in the lower and in the upper atmosphere of the Earth. Dissociation products of CIs may interact with other atmospheric compounds to produce hydroxyl (OH) radicals and other chemically active substances. Probably, these reactions are responsible for formation of nitric and sulfuric acids in the atmosphere. In the troposphere, CIs dissipate their initial internal energy through collisions with the bath atmospheric gases, and interact with chemically active atmospheric molecules. In the stratosphere and mesosphere carbonyl oxides can decay into chemically active fragments, which then trigger multiple secondary reactions. In this work the main dissociation reactions of (CH₃)₂COO Criegee intermediate molecule were studied. For that, <i>ab initio</i> B3LYP/CCSD(T) potential energy surface (PES) calculations have been performed followed by the estimation of rate constants and products yield by the RRKM method. It was found that the most probable dissociation products are OH, CH₃COCH₂, CH₃, and CH₃OCO radicals, as well as ethane and CO₂.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"802 - 810"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011570","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 on Preparation and Electrochromic Properties of Tungsten Trioxide-Based Composite Materials","authors":"Z. J. Wang,&nbsp;M. H. Li,&nbsp;Y. Chen","doi":"10.1134/S1990793125700691","DOIUrl":"10.1134/S1990793125700691","url":null,"abstract":"<p>Tungsten trioxide (WO₃) is renowned for its outstanding electrochromic properties, which can precisely regulate transparency under external electric fields, providing an innovative solution to the increasingly severe energy consumption problem. The material, with its excellent chemical stability and multi-functionality, has attracted widespread attention in electrochromic devices, electronic displays, and smart windows, and has achieved remarkable achievements in domestic and international research. This paper reviews the electrochromic mechanism and efficient preparation techniques of tungsten trioxide-based composite materials, particularly emphasizing the effectiveness of strategies such as element doping, composite modification, and morphology control to enhance its electrochromic performance. At the same time, the article also points out the challenges in the preparation and practical application of WO₃ and looks forward to the innovative research and development and application prospects of tungsten trioxide-based multifunctional composite materials in the future.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"982 - 1002"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011636","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":"First-Principle and Molecular Dynamics Calculations on Ultrathin Nanostructured Preseodymium Selenide","authors":"J. Zhang,&nbsp;S. Pan","doi":"10.1134/S1990793125700496","DOIUrl":"10.1134/S1990793125700496","url":null,"abstract":"<p>The research on lanthanide selenides has experienced rapid developments during the past few years, largely due to their importance to basic research and promising applications originated from the unique 4<i>f</i>-electronic configuration. The structural, mechanical, electronic, and optical properties of PrSe₂ have been investigated by means of first-principle calculations. In terms of electronic properties, detailed calculations and analyses were conducted on the band structure and density of states. We also calculated the real and imaginary parts of the dielectric function, absorption coefficient, extinction coefficient, reflectivity, and refractive index to analyze important optical properties in depth. PrSe₂ has shown the good characteristics required for photovoltaic applications. Our results indicate that compound PrSe₂ has some attractive electronic, and optical properties, making it suitable for engineering and device applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"792 - 801"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011569","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":"Collecting the Structural, Mossbauer, and Raman Analysis of PrFeO3 Nanoparticles Derived from the Sol-Gel Technique","authors":"P. S. Patnaik,&nbsp;D. S. Kumar,&nbsp;M. Ramanaiah,&nbsp;B. Simhachalam","doi":"10.1134/S1990793125700630","DOIUrl":"10.1134/S1990793125700630","url":null,"abstract":"<p>In this investigation a sol-gel technique by using tartaric acid as a chelating agent was used to prepare one of the rare earth orthoferrite PrFeO₃ nanoparticles. The prepared PrFeO₃ nanoparticles were characterized using different analytical techniques such as X-ray diffraction, scanning electron microscopy, Raman spectroscopy and UV-visible absorption spectroscopy. Thermo-gravimetric analysis data was employed for calcining the PrFeO₃ synthesis sample, and there was no weight loss (%) observed above 800°C. X-ray diffraction technique reviles the formation of single phase of PrFeO₃ with Orthorhombic crystal structure. Lattice parameters, dislocation density of the synthesized PrFeO₃ nanoparticle were also calculated using the X-ray diffraction data. The uniform spherical shaped particles were observed through scanning electron microscopy analysis and it average grain size was found to 350 nm. The calculated optical bandgap of PrFeO₃ nanoparticle was found to be 1.97 eV. X-ray photoluminescence spectra suggest that, the Pr is existing in +3 oxidation state and Fe is exist in mixed oxidation states (+2 and +3).</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"973 - 981"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011868","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":"(Sn–Si)O2 Anod in Alkali Metal-Ion Battery Through Synergy of Rb/Cs: A Superior Mixed-Conductive Energy Saving Device","authors":"F. Mollaamin,&nbsp;M. Monajjemi","doi":"10.1134/S1990793125700599","DOIUrl":"10.1134/S1990793125700599","url":null,"abstract":"<p>Hybrid and advanced multifunctional composite materials have been extensively investigated and used in various applications. Alkali metals of rubidium and cesium are studied through doping in lithium, sodium or potassium ion batteries. A vast study on H-capture by LiRb(Sn–Si)O₂, LiCs(Sn–Si)O₂, NaRb(Sn–Si)O₂, NaCs(Sn–Si)O₂, KRb(Sn–Si)O₂, KCs(Sn–Si)O₂, was carried out including using density fucntional theory (DFT) computations at the CAM–B3LYP–D3/6–311+G(<i>d</i>, <i>p</i>) level of theory. The hypothesis of the hydrogen adsorption phenomenon was figured out by density distributions of charge density differences (CDD), total density of state (TDOS), electron localization function (ELF) for nanoclusters of LiRb(Sn–Si)O₂–2H₂, LiCs(Sn–Si)O₂–2H₂, NaRb(Sn–Si)O₂–2H₂, NaCs(Sn–Si)O₂–2H₂, KRb(Sn–Si)O₂–2H₂, KCs(Sn–Si)O₂–2H₂. The oscillation in charge density amounts displays that the electronic densities were mainly placed in the edge of adsorbate/adsorbent atoms during the adsorption status. As the benefits of lithium, sodium or potassium over Sn/Si possess its higher electron and hole motion, permitting lithium, sodium or potassium devices to operate at higher frequencies than Sn/Si devices. A small portion of Rb or Cs entered the Sn–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. Among these, potassium-ion batteries seem to show the most promise in terms of Rb or Cs doping. The results have shown that the cluster of NaRb(Sn–Si)O₂, LiRb(Sn–Si)O₂, KRb(Sn–Si)O₂ may have the most tensity for electron accepting owing to hydrogen grabbing. the TDOS curve for KRb (Sn–Si)O₂ and KRb (Sn–Si)O₂–2H₂ nanoclusters have shown the maximum density of state of ≈24 around –0.30 a.u. Tin-silicon heterocluster, with advantages of earth abundance, environmental friendly, chemical stability, and less toxicity can be used in alkali metal-ion batteries, piezoelectric, optoelectronics, and sensors. This research article addresses the challenges and prospects of developing advanced energy storage devices and suggests potential directions for future research.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"930 - 942"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011635","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":"Phase Stability and Electrochemical Properties of Cathode Lithium Ion Batteries Based on xLiFeO2, yLiCoO2, and (1 – x – y)LiCo1/3Ni1/3Mn1/3O2 Ternary Composites","authors":"M. Monajjemi,&nbsp;F. Mollaamin,&nbsp;S. Mohammadi,&nbsp;S. Shahriari,&nbsp;G. Arab","doi":"10.1134/S1990793125700538","DOIUrl":"10.1134/S1990793125700538","url":null,"abstract":"<p>Currently, LiCoO₂ is widely used as cathode in lithium ion batteries (LIBs). However, the relatively high cost and safety problems cause serious approaches for improving the LIBs. Partial substitution of Cobalt by mixing with transition metals, such as Fe, Mn and Ni, can lower costs and improve battery efficiency and also safety. The objective of this research is to prepare a composite with lower cost and better cyclability than the other cathode materials in lithium ion battery. A ternary composition with high efficiency and low cost containing LiFeO₂ and LiCo_1/3Ni_1/3Mn_1/3O₂, was applied instead of pure LiCoO₂ to reduce usage of the percentage Co amount in cathode materials of LIBs, consequently a benefit would be yielded by reducing the cost of cobalt and also by removing its toxic effect in LIBs the environment will be safe. In this study, we synthesized ten samples from mixture of <i>x</i>LiFeO₂, <i>y</i>LiCoO₂, and (1 – <i>x</i> – <i>y</i>)LiCo_1/3Ni_1/3Mn_1/3O₂ compounds for preparing suitable cathode electrodes with high initial discharge capacity, large cyclability and inexpensive cost instead of traditional cathode materials. As a result by using Raman Analysis, X-ray diffraction, and electrochemical analyzing, we found that the LiNi_3/18Co_6/18Mn_3/18Fe_3/18O₂ composite has high efficiency and best performance in viewpoint of initial capacity, cyclability, charge capacity, and discharge capacity among these ten composites. Conduction has been one of the main barriers to further improvements in Li-ion batteries and is expected to remain so for the foreseeable future. In an effort to gain a better understanding of the conduction phenomena in Li-ion batteries and enable breakthrough technologies, a comprehensive survey of conduction phenomena in all components of a Li-ion cell incorporating experimental, and simulation studies, is presented here. Our target of this work is based on fabricating lithium ion batteries with the most performance. This study could help in the development of analytics for products where the lithium ion battery will be used as a component. Also it will help in understanding the optimal usage conditions for their long cycle life. Further, it can be used in designing electronics and battery management systems.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 4","pages":"830 - 843"},"PeriodicalIF":1.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011567","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}