Russian Journal of Physical Chemistry A最新文献_第2页

Adsorption of Tabun on Pure and Si, Ge, and Sn-Doped (6,0) Carbon Nanotube: A DFT Study 塔苯在纯碳纳米管和Si， Ge， sn掺杂碳纳米管上的吸附：DFT研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700426

Seyedeh Maryam Sadati Amiri, Mohammad Reza Zardoost, Majid Moradian

引用次数: 0

Fabricating High-Voltage LiNi0.5Mn1.5O4 Cathode Material for Lithium-Ion Batteries via Alcohol Solvent Precipitation Method 酒精溶剂沉淀法制备锂离子电池高压LiNi0.5Mn1.5O4正极材料

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700475

Xuetian Li, Xiaoyan Xing, Wenlong Li, Zhongcai Shao

{"title":"Fabricating High-Voltage LiNi0.5Mn1.5O4 Cathode Material for Lithium-Ion Batteries via Alcohol Solvent Precipitation Method","authors":"Xuetian Li, Xiaoyan Xing, Wenlong Li, Zhongcai Shao","doi":"10.1134/S0036024425700475","DOIUrl":"10.1134/S0036024425700475","url":null,"abstract":"The LiNi0.5Mn1.5O4 cathode material has increasingly become a focal point of research. This study presents the synthesis of LiNi0.5Mn1.5O4 via alcohol solvent precipitation method. The impact of various reaction solvent systems on the morphology, phase state, and electrochemical performance of the LiNi0.5Mn1.5O4 cathode material were investigated. The results showed that LiNi0.5Mn1.5O4 cathode material prepared via alcohol solvent precipitation method demonstrated remarkable electrochemical properties: At a 0.2 C-rate, the initial discharge specific capacity was 123.12 mA h g–1, and after 100 cycles, the discharge capacity retained at 94.0%. The discharge capacities were measured to be 114.63 (1.0 C), 97.63 (2.0 C), and 80.23 (5.0 C) mA h g–1, respectively. The material demonstrated excellent rate performance and stability. Furthermore, the results indicate that the alcohol solvent precipitation method is a promising technology for the preparation of LiNi0.5Mn1.5O4.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"879 - 885"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871236","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}

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Study on the Synergistic Mechanism of Sodium Silicate-Based Three-Component Corrosion Inhibitors 硅酸钠基三组分缓蚀剂协同作用机理研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S003602442570044X

Haoran Yin, Yao Min, Yan Shen, Chengfei Zhu

{"title":"Study on the Synergistic Mechanism of Sodium Silicate-Based Three-Component Corrosion Inhibitors","authors":"Haoran Yin, Yao Min, Yan Shen, Chengfei Zhu","doi":"10.1134/S003602442570044X","DOIUrl":"10.1134/S003602442570044X","url":null,"abstract":"In this study, a highly efficient and environmentally friendly three-component corrosion inhibitor for carbon steel with low side effects was prepared, consisting of sodium silicate (SS), calcium gluconate (CaGlu) and dimethylaminopropyl methacrylamide (DMAPMA) in low concentration. The corrosion inhibition efficiency of the corrosion inhibitor was ηw = 91.45%, ηi = 95.21% by corrosion tests and electrochemical tests at a concentration of 0.1 wt % and a ratio of 1 : 1 : 1 of the composite corrosion inhibitor. The mechanism of action of this ternary complex corrosion inhibitor was explored by Scanning electron microscopy, atomic force microscopy techniques, Fourier transform attenuated total reflection infrared spectroscopy, X‑ray photoelectron spectroscopy, cyclic voltammetry and adsorption fitting model. The results showed that the corrosion inhibitor formed a composite protective film layer on the surface of carbon steel, consisting of an organic film of DMAPMA and a Si/Fe oxide film formed by SS. CaGlu played a role in increasing the reactive sites and the coverage of the protective film.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"855 - 864"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871425","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}

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Synthesis, Characterization, Hirshfield Surface Analysis and DFT Calculation of (2Z,5Z)-3-(2-Methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(3-nitrobenzylidene)-1,3-thiazolidin-4-one （2Z,5Z）-3-（2-甲氧基苯基）-2-[（2-甲氧基苯基）亚胺]-5-（3-硝基苄基）-1,3-噻唑烷-4-酮的合成、表征、Hirshfield表面分析及DFT计算

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700384

Mohammed Amin Benaouda, Ahmed Djafri, Mansour Azayez, Youcef Megrouss, Nourdine Boukabcha, Khaled Drim, Adelkader Chouiah, Necmi Dege

{"title":"Synthesis, Characterization, Hirshfield Surface Analysis and DFT Calculation of (2Z,5Z)-3-(2-Methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(3-nitrobenzylidene)-1,3-thiazolidin-4-one","authors":"Mohammed Amin Benaouda, Ahmed Djafri, Mansour Azayez, Youcef Megrouss, Nourdine Boukabcha, Khaled Drim, Adelkader Chouiah, Necmi Dege","doi":"10.1134/S0036024425700384","DOIUrl":"10.1134/S0036024425700384","url":null,"abstract":"The crystal (2Z,5Z)-3-(2-methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(3-nitrobenzylidene) thiazolidin-4-one, abbreviated as MMINT, was synthesized and characterized using single-crystal XRD and two spectroscopic techniques, FT-IR and NMR. Using Hirshfeld surface analysis, the stability of the crystal structure was investigated. The results showed that the main contributors to the intermolecular forces stabilizing the crystalline structure are H···H interactions (35.1%), O···H/H···O (23.7%), and C···H/H···C (23.5%) interactions. To support experimental results, density functional theory with the B3LYP/6-311++G(d,p) level of theory was employed to optimize geometrical parameters and compare them with the experimental results. Local and global chemical reactivity descriptors are then calculated and discussed to interpret reactivity features across a diverse range of chemical reactions. Excellent agreement between the density functional theory calculations and the experimental data was seen upon investigation of the acquired results. This compound exhibits more stability and less reactivity at high polar media. Fukui function analysis indicates a susceptibility of this molecule to nucleophilic and electrophilic attacks. Furthermore, natural bond orbital analysis shows that interactions between heteroatoms and aromatic rings contribute to the stabilization of the studied compound.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"773 - 785"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871235","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}

引用次数: 0

Efficient Sunlight-Driven Photocatalytic Degradation of Metronidazole in Wastewater Using Polyhedral Silver-Doped SrTiO3 Nanostructures 多面体掺银SrTiO3纳米结构光催化降解废水中的甲硝唑

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700311

Sihem Badeche, Lamine Aoudjit, Youcef Messai, Tayeb Bouarroudj, Dadda Noureddine, Djamila Zioui

{"title":"Efficient Sunlight-Driven Photocatalytic Degradation of Metronidazole in Wastewater Using Polyhedral Silver-Doped SrTiO3 Nanostructures","authors":"Sihem Badeche, Lamine Aoudjit, Youcef Messai, Tayeb Bouarroudj, Dadda Noureddine, Djamila Zioui","doi":"10.1134/S0036024425700311","DOIUrl":"10.1134/S0036024425700311","url":null,"abstract":"In this study, we examine the effect of silver (Ag) doping on the structural, optical, morphological, photocatalytic, and degradation properties of SrTiO3 (STO) for the degradation of the pollutant metronidazole. XRD analysis confirmed the formation of pure SrTiO3 with a cubic structure, and the incorporation of Ag was evidenced by additional characteristic diffraction peaks. Lattice parameters for both STO and Ag-STO were determined using Rietveld refinement. FTIR analysis identified characteristic vibration bands of STO. SEM micrographs revealed polyhedral-shaped particles for both STO and Ag-STO, with the latter exhibiting smaller grain size. UV–Vis measurements indicated a direct band gap transition for both STO and Ag-STO, with no change in the band gap upon doping. PL analysis showed a broad emission band centered at 455 nm for STO and additional emission peaks for Ag-STO. These PL results helped establish an energy diagram outlining possible transition mechanisms within the materials. The degradation capabilities of STO for metronidazole, and the critical role of Ag doping in enhancing these capabilities, were clearly demonstrated.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"690 - 703"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871309","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}

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Effects of Surfactants on the Thermal Stability of the Mechanosynthesized Ti5Si3Cx Phase 表面活性剂对机械合成Ti5Si3Cx相热稳定性的影响

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700517

M. A. Eryomina, S. F. Lomayeva

引用次数: 0

On Cr and Si Redistribution in (Fe,Cr,Si)75C25 Nanocomposites: Mechanosynthesis and Annealing （Fe,Cr,Si）75C25纳米复合材料中Cr和Si的再分布：力学合成和退火

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700499

A. A. Chulkina, A. I. Ul’yanov, A. L. Ul’yanov, A. V. Zagainov

{"title":"On Cr and Si Redistribution in (Fe,Cr,Si)75C25 Nanocomposites: Mechanosynthesis and Annealing","authors":"A. A. Chulkina, A. I. Ul’yanov, A. L. Ul’yanov, A. V. Zagainov","doi":"10.1134/S0036024425700499","DOIUrl":"10.1134/S0036024425700499","url":null,"abstract":"Phase analysis of nanocrystalline alloys with a composition of (Fe(_{{0.97-x}})CrxSi0.03)75C25 (x = 0.05 and 0.10) in the states after mechanical synthesis (MS) and subsequent annealings was performed by X-ray diffractometry, Mössbauer spectroscopy, and magnetic measurements. Mechanical synthesis forms ~46–58 vol % X-ray amorphous phase (XAP), ~30–39 vol % χ-carbide, and only ~9–11 vol % cementite. Mechanically synthesized carbides are doped not only with chromium, but also with silicon. During annealing in the temperature range Tann = 400–500°C, all silicon is released from carbides and dissolved in ferrite. Crystallization of the XAP occurs in two stages. The first stage (Tann < 500°C) is characterized by the formation of carbides from the Si-depleted regions of the XAP. At the second stage (Tann ≥ 500°C), the residual XAP decomposes into ferrite and cementite with a higher Cr concentration than in cementite formed both at the first stage of XAP crystallization and during MS. Further increase in Tann leads to a more uniform distribution of chromium atoms in cementite.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"893 - 903"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871234","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}

引用次数: 0

Structural Parameters of Mechanically Alloyed Cementite Doped with Nickel and Chromium 掺杂镍铬机械合金渗碳体的结构参数

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700505

L. V. Dobysheva

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Recovery of Nickel-Cobalt-Manganese and Preparation of LiCo1/3Ni1/3Mn1/3O2 Cathode Material 镍钴锰的回收及LiCo1/3Ni1/3Mn1/3O2正极材料的制备

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700463

Chunjie Liu, Qing Liu, Xuetian Li, Zhijiang Liu, Zhongcai Shao

{"title":"Recovery of Nickel-Cobalt-Manganese and Preparation of LiCo1/3Ni1/3Mn1/3O2 Cathode Material","authors":"Chunjie Liu, Qing Liu, Xuetian Li, Zhijiang Liu, Zhongcai Shao","doi":"10.1134/S0036024425700463","DOIUrl":"10.1134/S0036024425700463","url":null,"abstract":"Lithium-ion batteries have a limited lifespan, and disposing of them in large quantities can cause serious environmental problems. This study focused on the simulation of leaching solutions from waste ternary lithium battery cathode materials. A variety of precipitants were introduced with the objective of progressively leaching and separating valuable metals. The positive electrode material of LiNi1/3Co1/3Mn1/3O2 lithium-ion battery was synthesized by solid phase grinding. The charge-discharge capacity, cyclic stability, electrochemical impedance, and cyclic voltammetry of the prepared composites were analyzed. The results show that the initial charge-discharge ratio at 0.2 C is 171.7 mA h g–1, and the initial ratio increases to 65.87% after 50 cycles. The successful synthesis of ternary positive electrode materials proves the feasibility of preparing ternary positive electrode materials by solid phase grinding method and step separation method. It points out the development direction for the recycling and reuse of ternary cathode materials for waste lithium-ion batteries.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"871 - 878"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871185","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}

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A New Type of Invariant Points in Multicomponent Diagrams of Solubility According to the Example of the Na+,Ni2+//Cl−,({text{SO}}_{{text{4}}}^{{{text{2}} - }})–H2O System 多组分溶解度图中一种新的不变量点——以Na+，Ni2+//Cl−,({text{SO}}_{{text{4}}}^{{{text{2}} - }}) -H2O体系为例

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI: 10.1134/S0036024425700335

N. A. Charykov, D. I. Subbotin, V. A. Keskinov, K. N. Semenov, A. A. Guryeva, V. P. German, A. A. Rostokin

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