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Modification of the Copper-Manganese Catalyst by Fe, Cr, Ni, and Ga for Low-Temperature CO Oxidation Fe、Cr、Ni、Ga对铜锰催化剂低温CO氧化的改性研究
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S002247662512011X
D. A. Svintsitskiy, E. S. Kvasova, T. Yu. Kardash, A. I. Boronin
{"title":"Modification of the Copper-Manganese Catalyst by Fe, Cr, Ni, and Ga for Low-Temperature CO Oxidation","authors":"D. A. Svintsitskiy,&nbsp;E. S. Kvasova,&nbsp;T. Yu. Kardash,&nbsp;A. I. Boronin","doi":"10.1134/S002247662512011X","DOIUrl":"10.1134/S002247662512011X","url":null,"abstract":"<p>The effect is studied of modifying dopants M = Fe, Cr, Ni, and Ga on the physicochemical and catalytic properties of copper-manganese catalysts for low-temperature CO oxidation under dry and wet reaction conditions. By means of X-ray diffraction and X-ray photoelectron spectroscopy the phase compositions and structural bulk characteristics of all catalysts before and after tests, as well as their surface compositions and states, are determined and compared. The catalysts are modified at the stage of preparing CuMn<sub>1–<i>x</i></sub>M<sub><i>x</i></sub>O<sub>2</sub> nanocrystallites of the crednerite structure type with partial substitution at manganese positions. The final catalyst is obtained directly under the reaction conditions by pre-treatment at 350 °C that results in the phase transition of crednerite particles to cubic spinel structure (Cu,Mn,M)<sub>3</sub>O<sub>4</sub>. It is found that under dry conditions only nickel and gallium modifications substantially increase the specific rate of low-temperature CO oxidation whereas in the presence of water vapor, all CuMn catalysts studied are deactivated regardless of the nature of the modifying dopant.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2572 - 2587"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939244","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
Mesoscale Modeling of Solvent Evaporation from the Surface of a Jet of Spinning Solution of Polyacrylonitrile in Dimethyl Sulfoxide 聚丙烯腈在二甲亚砜中纺丝溶液射流表面溶剂蒸发的中尺度模拟
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120194
P. V. Komarov, M. D. Malyshev, P. O. Baburkin
{"title":"Mesoscale Modeling of Solvent Evaporation from the Surface of a Jet of Spinning Solution of Polyacrylonitrile in Dimethyl Sulfoxide","authors":"P. V. Komarov,&nbsp;M. D. Malyshev,&nbsp;P. O. Baburkin","doi":"10.1134/S0022476625120194","DOIUrl":"10.1134/S0022476625120194","url":null,"abstract":"<p>This work discusses a mesoscale computer model based on the dissipative particle dynamics method. The model is aimed at studying the processes occurring at the initial stage of forming polyacrylonitrile-based chemical fibers by dry-jet wet spinning method. The model represents the appearance of structural inhomogeneities on the surface of a polymer solution jet as it passes through the air gap between the spinneret and the coagulation bath. According to the calculation results, a high-density polymer layer appears on the surface of the forming fiber the as a result of solvent evaporation, and this layer can significantly affect the polymer′s coagulation rate. The estimations of the layer thickness show that a ~0.5 µm thick layer is sufficient for making the spinning solution jet maintain in air for ~0.6 s. The obtained results can be useful in tuning the technological process of dry-jet wet method of chemical fiber spinning.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2674 - 2683"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941549","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
Thermal Quenching in TbAl3(BO3)4: Influence of Synthesis Method and Non-Stoichiometry TbAl3(BO3)4的热猝灭：合成方法和非化学计量学的影响
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120212
A. E. Kokh, M. I. Rakhmanova, A. B. Kuznetsov, E. A. Simonova, K. A. Kokh
{"title":"Thermal Quenching in TbAl3(BO3)4: Influence of Synthesis Method and Non-Stoichiometry","authors":"A. E. Kokh,&nbsp;M. I. Rakhmanova,&nbsp;A. B. Kuznetsov,&nbsp;E. A. Simonova,&nbsp;K. A. Kokh","doi":"10.1134/S0022476625120212","DOIUrl":"10.1134/S0022476625120212","url":null,"abstract":"<p>For the first time, the dependence of luminescent properties on temperature was investigated for the compound TbAl<sub>3</sub>(BO<sub>3</sub>)<sub>4</sub> with a huntite-like structure. Samples synthesized by the solution combustion synthesis (SCS) and grown from the flux were used for the study. There are significant differences in the thermal quenching behavior between the two types of materials. It was shown that the onset of thermal quenching strongly depends on the synthesis method: powders prepared by SCS exhibit higher luminescence efficiency at lower temperatures compared to flux-grown single crystals. The branching ratios for the <sup>5</sup><i>D</i><sub>4</sub> to <sup>7</sup><i>F</i><sub>5</sub> transition exceeded 50% under certain conditions, highlighting the potential of material for laser applications.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2696 - 2705"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941556","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
Quantum Chemical Simulation of the Structure and Electronic Properties of Inorganic BiI3 Fullerenes 无机BiI3富勒烯结构和电子性质的量子化学模拟
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120042
A. N. Enyashin
{"title":"Quantum Chemical Simulation of the Structure and Electronic Properties of Inorganic BiI3 Fullerenes","authors":"A. N. Enyashin","doi":"10.1134/S0022476625120042","DOIUrl":"10.1134/S0022476625120042","url":null,"abstract":"<p>The existence of zero-dimensional layered bismuth(III) iodide hollow nanostructures is predicted; their models are constructed. Thermodynamic stability and electronic properties of BiI<sub>3</sub> fullerenes with tetrahedral, octahedral, and icosahedral morphologies and the number of atoms up to ~1000 are studied by the density functional theory method. The strain energy of BiI<sub>3</sub> fullerenes decreases with their increasing size, tetrahedral and octahedral morphologies being the most stable ones. Independently of the size and morphology, all the considered BiI<sub>3</sub> fullerenes are semiconductors with a bandgap smaller by 0.6-1.9 eV than that of the BiI<sub>3</sub> monolayer.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2500 - 2508"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939243","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
Molecular Mechanisms of Thiourea in FAPbI3 Perovskites: Phase Stabilization and Defect Passivation 硫脲在FAPbI3钙钛矿中的分子机制：相稳定和缺陷钝化
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120157
I. N. Nurgaliev, M. B. Marasulov, Z. N. Zhulliev, A. O. Oblakulov, N. R. Ashurov
{"title":"Molecular Mechanisms of Thiourea in FAPbI3 Perovskites: Phase Stabilization and Defect Passivation","authors":"I. N. Nurgaliev,&nbsp;M. B. Marasulov,&nbsp;Z. N. Zhulliev,&nbsp;A. O. Oblakulov,&nbsp;N. R. Ashurov","doi":"10.1134/S0022476625120157","DOIUrl":"10.1134/S0022476625120157","url":null,"abstract":"<p>Thiourea (TU) has recently attracted attention as an effective additive for the improvement of phase stability (including defect passivation), recombination reduction, and increase of the lifetime of charge carriers in MAPbI<sub>3</sub>/FAPbI<sub>3</sub> perovskites (MA–methylammonium, FA–formamidinium), but the molecular-level mechanisms of these processes are not yet fully clarified. In this work, we employ a multiscale theoretical approach, combining density functional theory (DFT) and molecular dynamics (MD), to investigate the role of TU in the stabilization of the black α-phase and the passivation of surface defects in formamidinium lead iodide. Calculations reveal that TU forms stable complexes with PbI<sub>2</sub> and the [PbI6]<sup>4-</sup> octahedral fragment via Pb–S coordination and establishes stronger hydrogen bonds with FA<sup>+</sup> cations than with MA<sup>+</sup> cations. The adsorption energy of TU on the α-FAPbI<sub>3</sub>(001) surface is higher than on the α-MAPbI<sub>3</sub>(001) surface, indicating stronger binding and more effective defect passivation. The density of states analysis confirms the elimination of mid-gap trap states through passivation of undercoordinated Pb and I atoms. Also, TU reduces the free-energy difference between α- and δ-phases of FAPbI<sub>3</sub> by 5.79 kJ/mol per formula unit, thereby thermodynamically favoring the photoactive α-phase of FAPbI<sub>3</sub>. MD simulations also demonstrate that TU slows down the nucleation and aggregation of PbI<sub>6</sub> and promotes the growth of larger grains. Thus, TU acts both as a phase stabilizer and as an electronic passivator, thus providing prospects for the rational design of additives aimed at enhancing the stability and efficiency of perovskite solar cells.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2625 - 2640"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941546","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
Synthesis and Structures of Organogold 4,4,5,5-Tetramethyl-4,5-Dihydroimidazole-3-Oxide-1-Oxyl Derivatives Stabilized by Phosphine Ligands 膦配体稳定的有机金4,4,5,5-四甲基-4,5-二氢咪唑-3-氧化物-1-氧衍生物的合成与结构
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120170
I. A. Zayakin, D. I. Nasyrova, A. A. Korlyukov, I. Yu. Bagryanskaya, M. E. Minyaev, P. G. Shangin, M. A. Syroeshkin, E. V. Tretyakov
{"title":"Synthesis and Structures of Organogold 4,4,5,5-Tetramethyl-4,5-Dihydroimidazole-3-Oxide-1-Oxyl Derivatives Stabilized by Phosphine Ligands","authors":"I. A. Zayakin,&nbsp;D. I. Nasyrova,&nbsp;A. A. Korlyukov,&nbsp;I. Yu. Bagryanskaya,&nbsp;M. E. Minyaev,&nbsp;P. G. Shangin,&nbsp;M. A. Syroeshkin,&nbsp;E. V. Tretyakov","doi":"10.1134/S0022476625120170","DOIUrl":"10.1134/S0022476625120170","url":null,"abstract":"<p>Organogold derivatives of nitronyl nitroxide, stabilized by phosphine ligands are obtained. Conformational features of the phosphine ligands and nitronyl nitroxide nuclei are analyzed by single crystal X-ray diffraction. Effective π–π stacking interactions are detected and described for the first time in the crystals of organogold derivatives.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2652 - 2664"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941558","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
Accuracy of the Crystal Structure of Sofosbuvir Polymorphs Obtained by Powder X-Ray Diffraction 粉末x射线衍射法测定索非布韦晶体结构的准确性
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120054
A. S. Goloveshkin, E. S. Kulikova
{"title":"Accuracy of the Crystal Structure of Sofosbuvir Polymorphs Obtained by Powder X-Ray Diffraction","authors":"A. S. Goloveshkin,&nbsp;E. S. Kulikova","doi":"10.1134/S0022476625120054","DOIUrl":"10.1134/S0022476625120054","url":null,"abstract":"<p>The paper is devoted to the crystal structure refinement of two polymorphs of the active pharmaceutical ingredient sofosbuvir that is used to treat hepatitis C. The refinement is based on the powder X-ray diffraction data obtained from a synchrotron radiation source of the Kurchatov Institute Research Center. The Rietveld refinement of the structures was carried out using soft constraints. The effect of the model used to calculate optimal bond lengths and angles on the quality of the diffractogram description is demonstrated. Geometry is optimized using quantum chemical calculations with periodic boundary conditions, and it is shown that calculations using the PBE functional lead to a noticeable overestimation of bond lengths at the phosphorus atom. A noticeably better result is achieved using the SCAN hybrid functional. To verify and determine the accuracy of the obtained structures, standard deviations between experimental atomic positions and those optimized by quantum chemical calculations (RMSCD), as well as the HUW parameter (half uncertainty window), are calculated.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2509 - 2516"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939240","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
Crystal Structures and Conformational Analysis of the bis(pyrazolyl)Propanone Derivatives 双吡唑基丙烷衍生物的晶体结构和构象分析
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120066
S. S. Opanasyuk, M. N. Sokolov, T. S. Sukhikh, I. V. Saliy, A. S. Novikov, S. A. Adonin, M. D. Gotsko
{"title":"Crystal Structures and Conformational Analysis of the bis(pyrazolyl)Propanone Derivatives","authors":"S. S. Opanasyuk,&nbsp;M. N. Sokolov,&nbsp;T. S. Sukhikh,&nbsp;I. V. Saliy,&nbsp;A. S. Novikov,&nbsp;S. A. Adonin,&nbsp;M. D. Gotsko","doi":"10.1134/S0022476625120066","DOIUrl":"10.1134/S0022476625120066","url":null,"abstract":"<p>The crystal structures of 3,3-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1-phenylpropan-1-one (<b>1</b>) and 3,3-bis(3,5- dimethyl-1<i>H</i>-pyrazol-1-yl)-1-(furan-2-yl)propan-1-one (<b>2</b>) are determined by single crystal X-ray diffraction (XRD). According to the single crystal XRD data, in the crystalline phases, the molecules of <b>1</b> and <b>2</b> are in the form of different conformers (<i>cis</i> and <i>trans</i> respectively), which is due to different orientations of pyrazolyl moieties. The rotational barriers of these moieties are estimated by quantum chemical calculations: they are 2.6 kcal/mol and 2.5 kcal/mol for <b>1</b> and <b>2</b> respectively. The contributions of different interatomic contacts to the crystal packings are estimated by the Hirshfeld surface analysis.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2517 - 2523"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941544","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
Synthesis of a Layered Terbium(III) Metal-Organic Framework with bis(pyrazol-1-yl)Methane-4,4′-Dicarboxylic Acid and its Sensory Properties as a Biomarker for Spore-Forming Bacteria 含双（吡唑-1-酰基）甲烷-4,4′-二羧酸层状铽金属有机骨架的合成及其作为芽孢菌生物标志物的感官特性
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120029
A. I. Nesterova, A. A. Ryadun, D. I. Pavlov, A. S. Potapov
{"title":"Synthesis of a Layered Terbium(III) Metal-Organic Framework with bis(pyrazol-1-yl)Methane-4,4′-Dicarboxylic Acid and its Sensory Properties as a Biomarker for Spore-Forming Bacteria","authors":"A. I. Nesterova,&nbsp;A. A. Ryadun,&nbsp;D. I. Pavlov,&nbsp;A. S. Potapov","doi":"10.1134/S0022476625120029","DOIUrl":"10.1134/S0022476625120029","url":null,"abstract":"<p>A new layered metal-organic framework (MOF) {[Tb<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>L<sub>3</sub>]·H<sub>2</sub>O·CH<sub>3</sub>CN}<sub><i>n</i></sub> is obtained by the solvothermal synthesis from terbium(III) nitrate and bis(pyrazol-1-yl)methane-4,4′-dicarboxylic acid (H<sub>2</sub>L). The compound is a layered framework formed of two types of binuclear secondary building units {Tb<sub>2</sub>} linked by carboxylate groups of L<sup>2–</sup> ligands. The layers are stabilized by intermolecular hydrogen bonds and contain channels occupied by water and acetonitrile molecules. The thermogravimetric analysis shows a high thermal MOF stability after the removal of guest molecules up to 400 °C. The luminescence quantum yield is 25%, and the excited-state lifetime is 1.19 ms. The high selectivity is demonstrated of the luminescence sensory response of the MOF suspension in acetonitrile to 2,6-pyridinedicarboxylic acid (DPA), a key biomarker of spore-forming bacteria.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2487 - 2494"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941561","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
Erratum to: Synthesis and Characterization of InGaO3(ZnO)x (x = 4, 5) Obtained by Nitrate–Glycol Gel Combustion 硝酸-乙二醇凝胶燃烧制备InGaO3(ZnO)x （x = 4,5）的合成与表征
IF 1.4 4区 化学
Journal of Structural Chemistry Pub Date : 2026-01-10 DOI: 10.1134/S0022476625120236
D. E. Zhivulin, I. A. Solizoda, G. M. Zirnik, D. A. Uchaev, A. S. Chernukha, S. A. Gudkova, D. A. Vinnik
{"title":"Erratum to: Synthesis and Characterization of InGaO3(ZnO)x (x = 4, 5) Obtained by Nitrate–Glycol Gel Combustion","authors":"D. E. Zhivulin,&nbsp;I. A. Solizoda,&nbsp;G. M. Zirnik,&nbsp;D. A. Uchaev,&nbsp;A. S. Chernukha,&nbsp;S. A. Gudkova,&nbsp;D. A. Vinnik","doi":"10.1134/S0022476625120236","DOIUrl":"10.1134/S0022476625120236","url":null,"abstract":"","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 12","pages":"2721 - 2721"},"PeriodicalIF":1.4,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941554","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
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