Russian Journal of Physical Chemistry A最新文献

{"title":"CO2 Methanation over Mn-Promoted Co-Precipitated Ni-Based Catalysts with Enhanced Catalytic Activity","authors":"Ziyi Huang,&nbsp;Huanxi Chen,&nbsp;Genglong Luo,&nbsp;Yanyan Feng,&nbsp;Wen Yang","doi":"10.1134/S0036024425700323","DOIUrl":"10.1134/S0036024425700323","url":null,"abstract":"<p>The methanation of CO₂ is a sustainable pathway for converting CO₂ into useful fuel products and chemicals. Due to the poor activity of Ni monometallic catalyst, the development of efficient low-temperature catalysts is an indispensable matter of research. Herein, Mn-promoted Ni/MgO catalysts were synthesized by co-precipitation method and applied for CO₂ methanation, in order to investigate the effect of Mn doping on the catalytic performance of the resultant catalysts. Various characterization methods, including XRD, H₂-TPR, BET, SEM, ICP-AES, and TEM, were employed to analyze the morphology and structure of the catalysts. The results of XRD and TEM confirmed that the introduction of Mn was helpful to promote the dispersion of Ni species and reduce the crystallite size of active Ni components. H₂-TPR results indicated that an appropriate amount of Mn doping could weaken the interaction between Ni species and the support, thus facilitating the reduction of Ni species. Besides, BET analysis showed that the addition of Mn improved the pore structure of the catalyst, such as the specific surface area and pore volume. These characterizations suggested that the synergetic effects between Ni and Mn species, including good Ni dispersion, improved number of CO₂ adsorption sites and suitable pore structure, were considered as significant factors for enhanced catalytic performance of the Mn-promoted catalysts. Accordingly, Ni–0.01Mn/MgO with Mn/Mg molar ratio of 0.01 exhibited the highest catalytic activity as compared to Ni/MgO, with CO₂ conversion of 73.2% and CH₄ selectivity of 99.4% at 300°C, and CO₂ conversion of 81.8% and CH₄ selectivity of 99.2% at 350°C, respectively. After 60 h of stability test at 300°C, Ni–0.01Mn/MgO still maintained the catalytic activity. This would offer an important opportunity to achieve an efficient co-precipitated CO₂ methanation catalyst, which could be a good way to reduce CO₂ emissions.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"704 - 713"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871423","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":"Analysis of Intermolecular Interaction in Graphene Flake-Lithium Structure","authors":"Hamed Ali Akbari,&nbsp;S. M. Azami","doi":"10.1134/S0036024425700360","DOIUrl":"10.1134/S0036024425700360","url":null,"abstract":"<p>Molecule’s electron densities usually are considered for understanding how electrones condence about their spatial positions in a certain molecular structure. Electron densities also are examined as deformation densities which are defined as the difference between total electron density of complex and fragments. In this work, the deformation density is used for surveying of intermolecular interactions in various graphene flake-lithium structures according to same charge and spin multiplicity. Also, the effects of kinetic energy pressure (KEP) and relaxation have been shown with images of intermolecular interactions in our molecular complexes.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"752 - 763"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871275","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":"Correlation between a Critical Index and the Critical Amplitude of a Saturation Line","authors":"S. V. Rykov,&nbsp;I. V. Kudryavtseva","doi":"10.1134/S003602442570027X","DOIUrl":"10.1134/S003602442570027X","url":null,"abstract":"<p>Correlation dependence <i>B</i>₀ = <i>B</i>₀(β, ω) is determined as a function of β and acentric factor ω, based on an analysis of experimental information about critical amplitude <i>B</i>₀ and critical index β of the saturation line. The proposed correlation uses 20 substances for which there are experimental data on <i>B</i>₀ in ranges 3.15 ≤ β ≤ 3.85 and ω ≤ 0.365. It is established for all considered substances that the absolute values of the maximum relative deviations <span>(delta {{B}_{{0,{text{max}}}}})</span> of the experimental values of critical amplitude <span>({{B}_{{0,{text{exp}}}}})</span> from ones calculated using correlation <i>B</i>₀(β, ω) are no greater than 6%. Some values of <span>({{B}_{{0,{text{exp}}}}})</span> for H₂O (|<span>(delta {{B}_{{0,{text{max}}}}})</span>| = 6.64%), SF₆ (|<span>(delta {{B}_{{0,{text{max}}}}})</span>| = 8.75%), and ⁴He (|<span>(delta {{B}_{{0,{text{max}}}}})</span>| = 10.3%) are exceptions. In the course of this work, D.Yu. Ivanov’s hypothesis of (2007) of the universality of the critical amplitude <i>B</i>₀ (up to the critical index β) is considered. It is shown that his proposed correlation dependence <i>B</i>₀ = <i>B</i>₀(β) produces values of |<span>(delta {{B}_{{0,{text{max}}}}})</span>| that reach 35%. It is also established that new correlation <i>B</i>₀ = <i>B</i>₀(β, ω) agrees with correlation dependence <i>B</i>₀ = <i>B</i>₀(ω) proposed by R. A. Perkins et al. (Int. J. Thermophys. <b>34</b>, 191 (2013)) at β = 0.326. However, deviations δ<i>B</i>₀ for all considered groups of substances are greater than 10% when <i>B</i>₀ = <i>B</i>₀(ω), even for β ≥ 0.34. The assertion that amplitude <i>B</i>₀ characterizes a substance is confirmed because it is affected by the nonsphericity of the molecules, which is characterized by ω. The possibility of using new correlation <i>B</i>₀ = <i>B</i>₀(β, ω) to determine the critical amplitude of the saturation line of ⁴He is discussed as well.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"659 - 668"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871279","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":"Kinetic Analysis of Magnesia Spinel Formation by Thermal Analysis","authors":"N. V. Filatova,&nbsp;N. F. Kosenko,&nbsp;A. S. Artyushin","doi":"10.1134/S0036024425700281","DOIUrl":"10.1134/S0036024425700281","url":null,"abstract":"<p>Thermal analysis of mixtures of various alumina precursors (powders of fused corundum, metallurgical alumina and non-metallurgical G-00, a product of combustion of xerogel from aluminum nitrate and citric acid) with periclase, at different heating rates, was performed. By analyzing the shape and position of exothermic peaks that corresponded to magnesia spinel MgAl₂O₄ formation, the effective values of the activation energy were determined according to the Kissinger, Augis–Bennett, and Ozawa equations, as well as the values of the Avrami coefficient. The effect of mechanical activation (MA) of reagents was analyzed. The joint treatment of periclase and corundum-containing reagents made it possible to reduce the activation energy (<i>E</i>_a) of the reaction by 15–20%. The pretreatment of one of the mixture components was the most appropriate for periclase, since it allowed to reduce <i>E</i>_a by ~14%, while the MA of corundum alone reduced this characteristic by only ~9%. The use of xerogel combustion product of aluminum oxide composition in the synthesis of spinel was very effective, as it accelerated the process by reducing <i>E</i>_a by ~11% even without MA. The values of the Avrami constant were in the range of 0.57–0.76, which corresponded to the mechanism of nucleation and crystal growth.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"669 - 675"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871280","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":"The Simulation of Adsorption and Optical Properties of Modified Zinc Oxide (001) Surface","authors":"Yan Xue,&nbsp;XuChun Huang,&nbsp;ZhangE Peng,&nbsp;JiaChen Xu,&nbsp;Qian Wu,&nbsp;Lin Liu","doi":"10.1134/S0036024425700438","DOIUrl":"10.1134/S0036024425700438","url":null,"abstract":"<p>As a kind of semiconductor material, zinc oxide has gained wide attention in the field of optoelectronics and catalysis. Four systems of pure modified zinc oxide, modified zinc oxide after Ce doping, modified zinc oxide after Y doping and modified zinc oxide with Ce and Y co-doping were simulated by density functional theory. The adsorption properties and photoelectric properties of different systems were studied separately. The results show that there is competitive adsorption of formaldehyde and water molecules on the surface of modified zinc oxide. After doping, the state density of modified zinc oxide moves to the region with lower energy. The efficiency of adsorption of VOCs on the surface of modified zinc oxide is faster. The conductivity properties of modified zinc oxide are changed and the charge transfer efficiency of modified zinc oxide is improving, which indicating that the modified zinc oxide has catalytic effect.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"833 - 848"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871422","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":"Electrochemical Synthesis of Hydrogen Peroxide on Anthraquinone-Modified Carbon/Polymer Composite","authors":"M. Yu. Chaika,&nbsp;V. V. Volkov,&nbsp;T. E. Fertikova,&nbsp;T. A. Kravchenko,&nbsp;V. A. Krysanov,&nbsp;Yu. A. Kovygin,&nbsp;A. V. Denisenko","doi":"10.1134/S0036024425700451","DOIUrl":"10.1134/S0036024425700451","url":null,"abstract":"<p>Electrochemical synthesis of hydrogen peroxide was performed on an anthraquinone-modified carbon/polymer composite. The method for the chemical modification of the electrode was improved by using a water–acetonitrile medium, as well as acetone, for sorbent purification; the influence of the electrode potential and polarization time on the synthesis of hydrogen peroxide was revealed. In the process of oxygen electroreduction, hydrogen peroxide was accumulated by means of potentiostatic cathodic polarization of the gas diffusion electrode coated with an anthraquinone-modified thin film of the carbon/polymer composite. It was established that the introduction of anthraquinone leads to the maximum accumulation of hydrogen peroxide in the first polarization wave of cathodic oxygen reduction, reducing the overvoltage of hydrogen peroxide formation and increasing the current efficiency.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"865 - 870"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871184","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":"Manifestation of Davydov Splitting in the Contours of the Fundamental Bands ν3 and ν2 in the Reflection and Absorption IR Spectra of Crystalline CO2","authors":"T. S. Kataeva,&nbsp;O. S. Golubkova,&nbsp;R. E. Asfin,&nbsp;O. S. Pestsov,&nbsp;D. N. Shchepkin","doi":"10.1134/S0036024425700372","DOIUrl":"10.1134/S0036024425700372","url":null,"abstract":"<p>Reflection-absorption IR (RAIR) spectra of carbon dioxide (CO₂) thin crystalline films at 7 K in the region of fundamental ν₃ and ν₂ modes were studied. The Davydov splitting (DS) (or factor group splitting) on the fundamental bands were studied. The calculation of the DS was provided in the framework of resonant dipole-dipole (RDD) interaction. The shifts of the TO-branch due to DS were calculated for the ν₃ and ν₂ bands. In case of the ν₃ band, the results obtained are in qualitative and quantitative agreement within 0.1 cm^–1. For the ν₂ band, the calculated splitting value is 15% greater than the experimental value.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"764 - 772"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871188","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":"Four-Parameter Correlation for the Temperature Dependent Thermal Conductivity of Saturated Liquids","authors":"Cuihua Zhang,&nbsp;Weihua Liu,&nbsp;Xiaobing Liu,&nbsp;Jianxiang Tian,&nbsp;Hua Jiang","doi":"10.1134/S0036024425700359","DOIUrl":"10.1134/S0036024425700359","url":null,"abstract":"<p>A new correlation with four parameters for the temperature dependent thermal conductivity of saturated liquids has been proposed in this paper. This correlation can be used to investigate the correlation between the temperature <span>(T)</span> and the thermal conductivity <span>(lambda )</span> of various types of considered saturated liquids. By comparing this correlation with other previously published correlations, it is found that the accuracy of the new correlation is higher than others. In addition, the temperature range where it covers is wider. The lowest temperature that we studied is the triple point temperature, and the highest temperature is about 0.98 times the critical temperature. For the 50 saturated liquids studied here, the new correlation leads to an averaged absolute deviations (AAD) of less than 0.5% for 49 liquids and less than 1% for all the liquids.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"740 - 751"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871274","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":"A Mononuclear Homoleptic Complex of N '-(4-Hydroxybenzylidene)isonicotinohydrazide with Lead(II): Experimental and In Silico Studies","authors":"E. V. Panova,&nbsp;T. M. Burkhanova,&nbsp;D. A. Safin","doi":"10.1134/S0036024425700396","DOIUrl":"10.1134/S0036024425700396","url":null,"abstract":"<p>In this work, we report on the facile one-pot synthesis of a mononuclear homoleptic complex of <i>N</i>'-(4-hydroxybenzylidene)isonicotinohydrazide with lead(II) [PbL₂] in MeOH. Our newly developed synthetic approach allowed to obtain the title compound with a good yield of 79%, which is somewhat higher in comparison to the previously reported synthesis using the branched tube method from an equimolar mixture of Pb(ClO₄)₂, KSCN and HL in EtOH. A molecular structure of [PbL₂] is characterized by intramolecular two anagostic C–H⋅⋅⋅Pb and one C–H⋅⋅⋅O interactions, which stabilize a highly bent hemidirected geometry of a molecule. The title complex was studied in detail using the DFT/B3LYP/6-311++G(<i>d,p</i>)/LANL2DZ theoretical calculations. The optimized structure of [PbL₂] was found to be very similar to its crystal structure and is also stabilized by two anagostic C–H⋅⋅⋅Pb and one C–H⋅⋅⋅O interactions. Further, the optimized molecule is a pronounced electrophile in an internal side of the bent molecule of [PbL₂] being much more nucleophilic in comparison to the external site, which is mainly electrophilic. The metal cation is also highly nucleophilic facilitating the Pb⋅⋅⋅N teterel bonds, which is reflected in the formation of a 1D supramolecular polymeric chain in the crystal structure of [PbL₂]. The optical properties of complex were revealed by UV‒Vis spectroscopy and spectrofluorimetry in MeOH. It was established that complex is emissive with a band from about 450 to 580 nm.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"786 - 794"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871418","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":"Structural Formation Features of Poly(p-xylylene)–Cadmium Sulfide Nanocomposites","authors":"O. P. Ivanova,&nbsp;A. V. Krivandin,&nbsp;A. A. Piryazev,&nbsp;S. A. Zav’yalov","doi":"10.1134/S0036024425700402","DOIUrl":"10.1134/S0036024425700402","url":null,"abstract":"<p>Films from polymer poly(<i>p</i>-xylylene) based nanocomposites with cadmium sulfide (CdS) as a filler are studied via X-ray diffraction and IR spectroscopy. The films are synthesized through the surface-initiated vapor deposition polymerization of <i>p</i>-xylene as a monomer with CdS. The films are ~0.2, ~0.5, ~1, and ~1.5 µm thick and contain 5 to 90 vol % CdS. It is shown that in such films, CdS nanoparticles can be both X‑ray amorphous with an oriented crystalline wurtzite-type (size, ~30 nm) or random closest packed (RCP) (size, ~9 nm) structure, depending on the thickness and content of filler. The polymer matrix is X-ray amorphous in most films and oriented in some films. Oxygen-containing components are revealed in many films, due apparently to their partial oxidation in air after synthesis. The effect these components can have on the structuring of CdS nanoparticles is discussed.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"795 - 807"},"PeriodicalIF":0.7,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871419","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}