Russian Journal of Physical Chemistry A最新文献

Modification of the Fe/MgAl2O4 Catalyst of CO Hydrogenation with Indium 用铟改性一氧化碳加氢反应的 Fe/MgAl2O4 催化剂

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701681

G. V. Pankina, A. N. Kharlanov, P. A. Chernavskii, K. I. Maslakov, A. V. Shumyantsev

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A Bamboo-structured N-Doped Carbon Nanotubes Encapsulated PdCo Nanoparticles: Synthesis and Catalytic Performance for Furfural Hydrogenation to Furfural Alcohol 包裹钯钴纳米颗粒的竹节结构掺杂 N 碳纳米管：糠醛加氢制糠醛醇的合成与催化性能

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S003602442470170X

Yaqian Gu, Pei Li, Yongyu Huang, Yang Li, Lijun Guo, Hua Song, Cuiqin Li, Feng Li

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Simulation of Lithium Adsorption in 4H–SiC, Electron Transfer, and Thermodynamic Functions of Si–C–Li Compounds 模拟 4H-SiC 中锂的吸附、电子转移以及硅-碳-锂化合物的热力学函数

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701607

S. M. Asadov, S. N. Mustafaeva, V. F. Lukichev

{"title":"Simulation of Lithium Adsorption in 4H–SiC, Electron Transfer, and Thermodynamic Functions of Si–C–Li Compounds","authors":"S. M. Asadov, S. N. Mustafaeva, V. F. Lukichev","doi":"10.1134/S0036024424701607","DOIUrl":"10.1134/S0036024424701607","url":null,"abstract":"The adsorption, electronic, and thermodynamic properties of the 2 × 2 × 1 and 3 × 3 × 1 supercells of the binary compounds (({{{text{A}}}_{n}}{{{text{B}}}_{m}} = 4{text{H}}- {text{SiC}},) ({{alpha }}{kern 1pt} {text{ - }}{kern 1pt} {text{L}}{{{text{i}}}_{2}}{{{text{C}}}_{2}},) ({text{L}}{{{text{i}}}_{n}}{text{S}}{{{text{i}}}_{m}})) of the Si–C–Li system were studied using the density functional theory (DFT). The theoretical capacity of the 4H–SiC hexagonal polytype was found to exceed that of graphite (370 mA h/g) used as an anode material for lithium-ion batteries. The crystalline compounds ({{{text{A}}}_{n}}{{{text{B}}}_{m}}) have electronic conductivity. The DFT calculations used the exchange-correlation functional within the framework of the generalized gradient approximation (GGA PBE). The parameters of the crystal structure, the adsorption energy of the ({text{L}}{{{text{i}}}_{{{text{ads}}}}}) adatom on the 4H–SiC substrate, the electronic band structure, and the thermodynamic properties of the supercells of ({{{text{A}}}_{n}}{{{text{B}}}_{m}}) compounds were calculated. The thermodynamically favorable position of ({text{L}}{{{text{i}}}_{{{text{ads}}}}}) and the stable configuration of the 4H–SiC〈Liads〉 supercells were determined. The DFT calculations of the enthalpy of formation of ({{{text{A}}}_{n}}{{{text{B}}}_{m}}) compounds in the Si–C–Li ternary system were performed. The calculated characteristics of ({{{text{A}}}_{n}}{{{text{B}}}_{m}}) agree with the experimental data. The equilibrium connodes in the concentration triangle of Si–C–Li were established using the standard thermodynamic potentials of ({{{text{A}}}_{n}}{{{text{B}}}_{m}}) compounds and the changes in energy in solid-phase exchange reactions between these compounds. An isothermal section of the phase diagram of Si–C–Li at 298 K was constructed.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524424","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 and Electrochemical Study of Spinel MgMn2O4 Cathode for Aqueous Magnesium Ion Batteries 用于镁离子水电池的尖晶石 MgMn2O4 阴极的合成与电化学研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701863

Hai-bo Yuan, Gao-tian Niu, Dong He, Dou-dou Zhang, Qian-qian Wang, Yuan Chen, Tao Ding, Yang-zhou Ma, Ya-xin Sun

{"title":"Synthesis and Electrochemical Study of Spinel MgMn2O4 Cathode for Aqueous Magnesium Ion Batteries","authors":"Hai-bo Yuan, Gao-tian Niu, Dong He, Dou-dou Zhang, Qian-qian Wang, Yuan Chen, Tao Ding, Yang-zhou Ma, Ya-xin Sun","doi":"10.1134/S0036024424701863","DOIUrl":"10.1134/S0036024424701863","url":null,"abstract":"In this work, spinel magnesium manganese oxides MgMn2O4 were successfully synthesized via a sol-gel method followed by calcination. In order to alleviate the particles aggregation of MgMn2O4, carbon spheres (CS) as the sacrificial template were introduced during the sol-gel synthesis process. The addition of CS templates at weight ratios of 5 and 20% relative to Mg2+ respectively yields products characterized by well-dispersed nanoparticles and hollow porous nanocages. Galvanostatic charge-discharge tests demonstrated that the MgMn2O4 with a 5% CS template could deliver the maximum discharge capacity of 155.5 mA h/g, while still maintaining a reversible capacity of 115 mA h/g after 100 cycles at a current density of 100 mA/g. The MgMn2O4 derived from a 20% CS template displays a hollow porous nanocages, with a capacity slightly lower than that of the 5% CS template. However, it exhibits excellent cycling stability, especially at a high current density of 300 mA/g, where after 250 cycles, the capacity retention rate remain as high as 93%.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524440","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 and Tribocorrosion Behaviors of Fe2TiAl–Fe2Ti Alloy Fe2TiAl-Fe2Ti 合金的腐蚀和摩擦腐蚀行为

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701875

Li Rui

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Structure, Electronic Properties and Nonlinear Optical Properties of Silagraphdiyne (SiGDY): The Role of Alkali Metal Species 二乙烯基硅烷（SiGDY）的结构、电子特性和非线性光学特性：碱金属物种的作用

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701590

Mengqi Zhang, Xiaojun Li, Jun Lu, Wangdi Zhang, Shuna Li, Yunguang Zhang, Zhongkui Zhang, Wenyu Xi

{"title":"Structure, Electronic Properties and Nonlinear Optical Properties of Silagraphdiyne (SiGDY): The Role of Alkali Metal Species","authors":"Mengqi Zhang, Xiaojun Li, Jun Lu, Wangdi Zhang, Shuna Li, Yunguang Zhang, Zhongkui Zhang, Wenyu Xi","doi":"10.1134/S0036024424701590","DOIUrl":"10.1134/S0036024424701590","url":null,"abstract":"Novel graphdiyne (GDY) materials with tunable electronic and nonlinear optical (NLO) properties are always desirable for material development. Herein, we conducted a comprehensive prediction of silagraphdiyne (SiGDY) with the adsorption of alkali metals (M) and superalkalis molecules (M2F) onto its surface, and their geometric structures, electronic properties, charge transfer and nonlinear optical responses were systematically studied. Our calculations demonstrate that the M/M2F molecules can be adsorbed stably on large delocalized SiGDY surfaces reflected by high binding energies. Notably, the SiGDY can accept almost an electron transferred from M/M2F, forming strong intramolecular charge-transfer (CT) process, while the reduced vertical ionization potentials (VIP) create the necessary conditions for enhancing the NLO response. Furthermore, it is found that both the substitution of silicon atoms within GDY and the adsorption of M/M2F onto SiGDY significantly modulate electronic properties, and narrow the HOMO–LUMO gaps of complexes. More interestingly, the adsorption of M/M2F on SiGDY enhances remarkably the first hyperpolarizability (βtot) of complexes, especially for M@SiGDY, of which Li@SiGDY possesses the exceptionally large βtot value (~7.65 × 105 a.u.), further explained by two-level model. The present findings show that the functionalized SiGDY materials can be considered as promising candidate of novel carbon-based NLO nanodevices for future applications.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524419","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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Ionic Conductivity and Aggregation Behavior of N,N-Dimethylethanolammonium Carboxylate Protic Ionic Liquids in Aqueous, Ethanolic, and Acetonitrile Solutions 水溶液、乙醇溶液和乙腈溶液中 N,N-二甲基乙醇铵羧酸原离子液体的离子电导率和聚集行为

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701723

Pooja S. Murchite, Akash S. Auti, Shivaji V. Bhosale, Shrikant P. Musale

{"title":"Ionic Conductivity and Aggregation Behavior of N,N-Dimethylethanolammonium Carboxylate Protic Ionic Liquids in Aqueous, Ethanolic, and Acetonitrile Solutions","authors":"Pooja S. Murchite, Akash S. Auti, Shivaji V. Bhosale, Shrikant P. Musale","doi":"10.1134/S0036024424701723","DOIUrl":"10.1134/S0036024424701723","url":null,"abstract":"The electrical conductivity of ionic liquids (ILs) is an important figure of merit for any electrochemical application. In this regard, we measured electrical conductivities of N,N-dimethylethanolammonium based PILs at different temperatures from T = 293.15–323.15 K, and the results are discussed in terms of the effect of temperature, hydrophobicity, and H-bonding abilities of ions on conductivity. The investigation into alterations in the electrical conductivity of ionic liquids (ILs) in both polar protic and aprotic solvents holds significant importance for advancing the industrial applications of IL solutions. To broaden the potential applications of ILs, we conducted measurements of the specific conductivity (κ) in binary mixtures involving N,N-dimethylethanolammonium carboxylates [DMEA] [Carboxylates], a protic ionic liquids (PILs), with water, ethanol, and acetonitrile at 298.15 K. The aggregation behavior of the PILs in various solvents was studied by determining the critical aggregation concentration (CAC), and standard Gibbs energy of aggregation ((Delta G_{{text{a}}}^{^circ })). The findings from studies on the electrical conductivity of mixtures involving [DMEA] [Carboxylates] with molecular solvents are analyzed with a focus on ion-solvent interactions. The discussions encompass the impact of hydrophobicity, as well as the influence of H-bonding abilities exhibited by both the ionic liquid (PIL) and the solvent on the aggregation behavior observed in the mixtures.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524391","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 Gadolinium Titanate Gd2Ti2O7 钛酸钆 Gd2Ti2O7 的热力学性质

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701620

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

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Phase Formation, Polymorphism, Optical Properties, and Conductivity of Nd2WO6-Based Compounds and Solid Solutions 基于 Nd2WO6 的化合物和固溶体的相形成、多态性、光学特性和电导率

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701735

E. D. Baldin, N. V. Lyskov, V. A. Rassulov, A. V. Shlyakhtina

{"title":"Phase Formation, Polymorphism, Optical Properties, and Conductivity of Nd2WO6-Based Compounds and Solid Solutions","authors":"E. D. Baldin, N. V. Lyskov, V. A. Rassulov, A. V. Shlyakhtina","doi":"10.1134/S0036024424701735","DOIUrl":"10.1134/S0036024424701735","url":null,"abstract":"The phase formation of neodymium tungstate Nd2WO6 from mechanically activated oxides was studied in a wide temperature range: 25–1600°C. Conditions for the formation of various polymorphic modifications were determined: low-temperature orthorhombic β-Nd2WO6 and δ-Nd2WO6 (P212121 (no. 19)); high-temperature monoclinic Nd2WO6 (C12/c1 (no. 15)). Optical absorption spectra were studied for polymorphic ceramics with a nominal composition of Nd2WO6. Differences in the spectra of δ-Nd2WO6 and monoclinic Nd2WO6 were detected. Both modifications (δ-Nd2WO6 and monoclinic Nd2WO6) showed proton conductivity with activation energies of 1.05 and 1.06 eV, respectively. For the Ca-containing solid solution with a monoclinic structure (Nd(_{{1 - x}})Cax)2WO(_{{6-delta }}) (x = 0.01), whose overall conductivity increases compared to that of pure monoclinic Nd2WO6, hole conductivity predominates in air.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524408","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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Prediction of Viscosity of Liquid Alkali Metals Using an Improved Mean Spherical Approximation 利用改进的平均球形近似法预测液态碱金属的粘度

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701802

Hossein Nikoofard, Mohsen Sargolzaei

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