Russian Journal of Physical Chemistry A最新文献_第8页

Effect of the Medium and Intramolecular Oscillations on the Kinetics of a Population of Triplet State Donor Molecules 介质和分子内振荡对三态供体分子居群动力学的影响

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S003602442470256X

E. N. Minakova, E. A. Mikhailova, V. A. Mikhailova

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Rhodium Electronic State in Catalysts Based on Rh/НZSM-5 for Oxidative Carbonylation of Methane into Acetic Acid: Effect of Copper and Zinc Doping 基于Rh/НZSM-5的甲烷氧化羰基化制乙酸催化剂中的铑电子态：铜和锌掺杂的影响

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702650

M. I. Shilina, E. V. Khramov, T. I. Batova, N. V. Kolesnichenko

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Mechanisms of the Production and Destruction of Singlet Oxygen and Ozone in Fast-Flowing O/O2/N2 Gas Mixtures 快速流动O/O2/N2混合气体中单线态氧和臭氧的产生和破坏机理

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Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702248

Yu. A. Mankelevich, T. V. Rakhimova, D. G. Voloshin, A. A. Chukalovsky

{"title":"Mechanisms of the Production and Destruction of Singlet Oxygen and Ozone in Fast-Flowing O/O2/N2 Gas Mixtures","authors":"Yu. A. Mankelevich, T. V. Rakhimova, D. G. Voloshin, A. A. Chukalovsky","doi":"10.1134/S0036024424702248","DOIUrl":"10.1134/S0036024424702248","url":null,"abstract":"A numerical two-dimensional spatial model is used to describe experimental results from the literature on the concentrations of O2(a1Δg) and O2(b1(Sigma _{{text{g}}}^{ + })) in a fast-flowing gas system free of plasma–chemical processes with the participation of electrons and ions. The concentration profiles of O2(a1Δg) and O2(b1(Sigma _{{text{g}}}^{ + })) are found to depend on gas pressure, the fraction of oxygen atoms in O/N2 mixtures, and additions of O2 to the gas mixture. The model emphasizes the need to consider detailed vibrational kinetics of ozone and its formation on the surfaces of tube walls. A new interpretation is proposed for the three-body recombination of oxygen atoms on M = N2, O2, allowing for the reverse dissociation of the produced highly excited molecules. The resulting functional dependence of recombination rate coefficient krec(T) is obtained and agrees well with the available measured temperature dependences krec(T). Pathways for the subsequent relaxation of excited oxygen molecules and atoms are identified.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"2927 - 2942"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994967","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 of Complex Aluminum–Cobalt Systems Using a Thermoactivated Gibbsite Product 用热活化三水铝石合成复合铝钴体系

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702303

A. V. Zhuzhgov, A. S. Gorkusha, E. A. Suprun, A. I. Lysikov, L. A. Isupova

{"title":"Synthesis of Complex Aluminum–Cobalt Systems Using a Thermoactivated Gibbsite Product","authors":"A. V. Zhuzhgov, A. S. Gorkusha, E. A. Suprun, A. I. Lysikov, L. A. Isupova","doi":"10.1134/S0036024424702303","DOIUrl":"10.1134/S0036024424702303","url":null,"abstract":"The authors explore the possibility of synthesizing highly loaded mixed aluminum–cobalt spinels via the hydrochemical treatment of suspensions of a powder of the product of the centrifugal thermal activation of gibbsite in aqueous solutions of cobalt nitrate under room-temperature or hydrothermal conditions via X-ray diffraction, thermal, microscopic, adsorption, and chemical analysis. It is found that the heat treatment of products of hydrochemical interaction (xerogels) in the range of 350–850°C produces Co3O4 and CoAl2O4 spinel phases with different phase ratios, depending on the conditions of synthesis. The hydrochemical treatment of suspensions at room temperature ensures the dominant formation of a Co3O4 phase after calcination, while hydrothermal treatment at 150°C results in deeper interaction between the suspension components during treatment, ensuring the formation of CoAl2O4 after heat treatment. It is shown that the maximum content of CoAl2O4 spinel (90%, according to H2-TPR) is observed for the hydrothermal product calcined at a temperature 850°C. The considered technique yields complex aluminum–cobalt compounds with different phase ratios, allowing the complete elimination of effluents. It also reduces the number of stages of synthesis, the amount of initial reagents, and 75 wt % of the total amount of nitrates, relative to using classical nitrate coprecipitation.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"3046 - 3060"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994971","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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Complexation of L-Histidine with Pyridinecarboxylic Acid Isomers in an Aqueous Buffer Solution at 298.15 K: A Calorimetric Study 298.15 K下l -组氨酸与吡啶羧酸异构体在缓冲水溶液中的络合：量热研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702340

E. Yu. Tyunina, I. N. Mezhevoi

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Optimization of β-Ga2O3 Device Performance through Rare Earth Doping: Analysis of Stability, Electronic Structure, and Optical Properties 稀土掺杂优化β-Ga2O3器件性能：稳定性、电子结构和光学性质分析

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702613

Haijun Zhao, Shanshan Gao, Zengpeng Li, Jianfeng Dai, Qing Wang, Weixue Li, Qiang Hao

{"title":"Optimization of β-Ga2O3 Device Performance through Rare Earth Doping: Analysis of Stability, Electronic Structure, and Optical Properties","authors":"Haijun Zhao, Shanshan Gao, Zengpeng Li, Jianfeng Dai, Qing Wang, Weixue Li, Qiang Hao","doi":"10.1134/S0036024424702613","DOIUrl":"10.1134/S0036024424702613","url":null,"abstract":"β-Ga2O3 is a wide bandgap material with promising applications in high performance electronics. Dopants play a vital role in optimizing device performance. Here, we systematically discussed the stability, electronic structure, and optical properties of trivalent rare earth ion (RE) doped β-Ga2O3 using the general gradient approximation method and Hubbard term. The theoretical results show that the doping systems, β‑Ga2O3:RE (RE = La, Ce, Pr, Nd, Pm, Sm, and Eu), are all stable and easy to form. It is worth noting that the β-Ga2O3:RE system becomes more stable with the decrease of the radius of the doping ions. When RE are doped into β-Ga2O3, the band gap is reduced and spin asymmetry occurs. The Nd, Pm, Sm, and Eu doping introduces the spin-up impurity energy level, which consists mainly of RE-4f states orbitals. Simultaneously, RE-4f induces spin asymmetry, causing the system to develop some magnetism. It is interesting to note that as the atomic number increases, the energy levels of the impurities move sequentially towards the top of the valence band. The conductivity of the system increases after the rare earth is doped with β-Ga2O3. And the absorption spectra of β-Ga2O3 show a red shift, which indicates that the visible light absorption of β‑Ga2O3 is improved by doping with rare earth elements, especially Sm and Eu.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"3152 - 3158"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994863","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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Corrosion Inhibition of Carbon Steel C45 Using New Azo Derivative in HCl Solution: Synthesis, Potentiostatic Measurement, and DFT Studies 新型偶氮衍生物对C45碳钢在盐酸溶液中的缓蚀作用：合成、恒电位测量和DFT研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702674

Alaa Abd AL-Zahra, Zaynab Hussein Fadel, Ali J. A. Al-Sarray, Iftikhar Ahmed Hussein, Taghreed H. Al-Noor

{"title":"Corrosion Inhibition of Carbon Steel C45 Using New Azo Derivative in HCl Solution: Synthesis, Potentiostatic Measurement, and DFT Studies","authors":"Alaa Abd AL-Zahra, Zaynab Hussein Fadel, Ali J. A. Al-Sarray, Iftikhar Ahmed Hussein, Taghreed H. Al-Noor","doi":"10.1134/S0036024424702674","DOIUrl":"10.1134/S0036024424702674","url":null,"abstract":"In this study, a new azo derivative, namely methyl-5-((2-chloro-4-((2-(diethylamino)ethyl)carbamoyl)-5-methoxyphenyl)diazenyl)-2-hydroxybenzoate, was successfully synthesized through a multistep process involving the diazotization of metoclopramide, the addition of methyl salicylate, and subsequent temperature and pH adjustments. The synthesis yielded azo compound with 90%, and its structure was characterized using FT-IR and 1H-NMR spectroscopy. The synthesized azo compound was then evaluated as a corrosion inhibitor for carbon steel C45 in 0.1 M HCl, employing potentiodynamic polarization technique (Tafel extrapolation) over a temperature range of 293 to 313 K. The corrosion inhibition efficiency exhibited a concentration-dependent increase, reaching 94% at 300 ppm inhibitor concentration at 293 K, accompanied by a shift in corrosion potential towards the negative direction, indicating the cathodic nature of the inhibitor. Thermodynamic analysis revealed the influence of temperature on the corrosion inhibition efficacy, demonstrating increased activation energy and endothermic dissolution of carbon steel. These observations were supported by the theoretical density functional theory (DFT) method at the B3LYP/6-311++G basis set for the inhibitor.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"3202 - 3211"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994869","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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Structural, Electronic, and Optical Properties of Halide Perovskite Cs3Bi2I9: Density Functional Calculations 卤化物钙钛矿Cs3Bi2I9的结构、电子和光学性质：密度泛函计算

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702388

Huanming Wen

{"title":"Structural, Electronic, and Optical Properties of Halide Perovskite Cs3Bi2I9: Density Functional Calculations","authors":"Huanming Wen","doi":"10.1134/S0036024424702388","DOIUrl":"10.1134/S0036024424702388","url":null,"abstract":"The structural, electronic and optical properties of halide perovskite Cs3Bi2I9 with a hexagonal perovskite-type structure under pressure were investigated using first-principles calculations. The calculated structural parameters and elastic constants at zero pressure show a good agreement with the experimental and other theoretical values. Furthermore, the calculated pressure dependence of lattice parameters a(b) and c were studied, and both of them decrease with increasing pressure in the pressure ranging from 0 to 20 GPa. These calculated results indicate that the linear compressibility along c axis is significantly higher than a and b axes, which shows that the intermolecular bonding along the c axis is softer and hence easily compressible than other crystallographic axes. The electronic structure shows the top of the valence band and bottom of the conduction band minima are dominated by Bi s and p states, respectively. According to our calculation, the band gap decreases with increasing pressure. Moreover, in optical properties such as dielectric function, absorption coefficient, reflectivity, refractive index and the extinction coefficient are calculated under pressure.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"3144 - 3151"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995054","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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Thermodynamic Properties of Ytterbium Titanate 钛酸钇的热力学性质

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Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702467

A. V. Guskov, P. G. Gagarin, V. N. Guskov, K. S. Gavrichev

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Kinetic Model of the Temperature-Programmed Desorption of Ammonia to Study the Acidity of Heterogeneous Catalysts 研究非均相催化剂酸性的程序升温解吸氨动力学模型

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Russian Journal of Physical Chemistry A Pub Date : 2025-01-17 DOI: 10.1134/S0036024424702297

A. I. Lysikov, V. A. Vdovichenko, E. E. Vorobyeva, I. A. Shamanaeva, E. V. Luzina, L. V. Piryutko, Zh. V. Veselovskaya, E. V. Parkhomchuk

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