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Simulation of Adsorption and Separation Behavior of Elemental Gases on Lanthanide-Based Nd-MOF 模拟元素气体在镧系元素 Nd-MOF 上的吸附和分离行为
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701784
Shang-Yu Zhai, Lei-Lei Li, Rong Wang, Fu-Han Xie

In this work, we use molecular dynamics (MD) method to calculate the monomeric and competitive absorption behavior of six nuclear-industrial elemental gases: H2, N2, I2, Ar, Kr, Xe in the lanthanide-based MOF (Nd-MOF: {[Ln2(IDA)3]⋅(H2O)2}n (Ln = Nd; H2IDA = iminodiacetic acid). Subsequently, the density functional theory (DFT) is employed to calculate the electronic density difference of MOF systems for different gases and adsorption sites. Furthermore, the thermodynamic stability of MOF materials is analyzed by integrating DFT combined MD. The result shows that the MOF system has a higher absorptive selectivity to the inert elemental gases, while the absorptions of I2 are very weak, due to molecular sieve effect. The channel structure of Nd-MOF exhibits different characteristics depending on the composition of the adsorption sites, and both types of channels have deeper adsorption potential wells for inert gases. Moreover, we note that the lattice remains stable under working conditions (250–400 K), and is prone to thermal decomposition at 700 K with the saturation of heat capacity. The Nd-MOF system is expected for the adsorption and separation of mixed-elemental gases and the purification of I2.

在这项工作中,我们使用分子动力学(MD)方法计算了六种核工业元素气体的单体和竞争吸收行为:Nd-MOF:{[Ln2(IDA)3]⋅(H2O)2}n(Ln = Nd;H2IDA = 亚氨基二乙酸)。随后,利用密度泛函理论(DFT)计算了不同气体和吸附位点下 MOF 系统的电子密度差。此外,还结合 DFT 和 MD 分析了 MOF 材料的热力学稳定性。结果表明,MOF 系统对惰性元素气体具有较高的吸收选择性,而由于分子筛效应,对 I2 的吸收很弱。Nd-MOF 的通道结构因吸附位点的组成不同而表现出不同的特征,两种类型的通道对惰性气体都有较深的吸附势阱。此外,我们注意到该晶格在工作条件下(250-400 K)保持稳定,而在 700 K 时随着热容量的饱和容易发生热分解。Nd-MOF 系统有望用于混合元素气体的吸附和分离以及 I2 的提纯。
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引用次数: 0
Recent Advances in the Field of Butane Aromatization in the Presence of Heterogeneous Catalysts 异相催化剂作用下丁烷芳香化领域的最新进展
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701310
A. L. Kustov, Ch. A. Garifullina, A. A. Zalyatdinov, A. A. Shesterkina, M. A. Tedeeva, S. F. Dunaev, L. M. Kustov

Aromatic hydrocarbons (benzene, toluene, xylene) are valuable intermediates in the chemical and petrochemical industries, so the conversion of butane into aromatics is an important catalytic process from both scientific and industrial viewpoints. In addition to the production of aromatic compounds, the production of hydrogen during aromatization of lower alkanes is also of interest. This review describes industrial processes and presents the main achievements in the field of scientific research into butane aromatization on heterogeneous catalysts over the past 15 years. Current problems and possible directions of studies on the development of catalysts for aromatization of C4 hydrocarbons are also discussed.

摘要芳香烃(苯、甲苯、二甲苯)是化工和石化工业的重要中间体,因此从科学和工业角度来看,丁烷转化为芳烃是一个重要的催化过程。除了芳香族化合物的生产,低级烷烃芳香化过程中的氢气生产也很有意义。本综述介绍了工业流程,并介绍了过去 15 年来在异质催化剂丁烷芳构化科学研究领域取得的主要成就。此外,还讨论了目前在开发 C4 碳氢化合物芳构化催化剂方面存在的问题和可能的研究方向。
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引用次数: 0
Thermodynamic Potentials of Small Separated Systems 小型分离系统的热力学势能
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701334
Yu. K. Tovbin

Expressions for the thermodynamic potentials (TPs) of small systems are traditionally used in thermodynamics by analogy with TPs of ordinary macro-phases. This form of introducing TPs for small systems eliminates their specificity consisting in the presence of dimensional dependences for TP values and all other thermodynamic functions. To take into account the sizes of small systems in the traditional method of introducing TPs, it is necessary to explicitly reflect the presence of an interface and the associated heterogeneity of the internal local properties of a small system. The general case is discussed when dimensional dependences of TPs of small systems in limited volumes are introduced, with macroscopic concepts of the phase and the interface non-autonomy being preserved. Options are considered to introduce size dependences into TPs of small droplets and separated fluid phases inside pores.

摘要 小型系统的热力学势(TPs)的表达式在热力学中传统上是通过类比普通宏观相的热力学势来使用的。这种引入小系统热力学势的方式消除了小系统热力学势的特殊性,即热力学势值和所有其他热力学函数都存在尺寸依赖关系。为了在传统的 TPs 引入方法中考虑到小系统的尺寸,有必要明确反映界面的存在以及小系统内部局部特性的相关异质性。本文讨论了在有限体积内引入小系统 TPs 的尺寸依赖性时的一般情况,同时保留了相和界面非自主性的宏观概念。还考虑了在小液滴和孔隙内分离流体相的 TPs 中引入尺寸相关性的方案。
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引用次数: 0
Tris(Pentafluorophenyl)-2-Pyridilethylgermane: Synthesis, Identification, and Quantum Chemical Calculations 三(五氟苯基)-2-吡啶乙基锗:合成、鉴定和量子化学计算
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701449
O. G. Zamyshlyaeva, R. V. Rumyantsev, G. K. Fukin, L. S. Medvedeva, S. S. Sologubov, A. V. Markin

Hydrogermylation is used to obtain new compound, tris(pentafluorophenyl)-2-pyridylethylgermane. The structure is confirmed via IR and NMR spectroscopy, and X-ray diffraction analysis. Thermophysical properties are determined using DSC and TGA. Two polymorphic modifications (triclinic and monoclinic) of tris(pentafluorophenyl)-2-pyridylethylgermane are discovered. It is shown that the triclinic modification is more energetically advantageous than monoclinic modification. The topology of the electron density of tris(pentafluorophenyl)-2-pyridylethylgermane is studied theoretically and experimentally. an intramolecular Ge(1)-N(1) contact is discovered and its energy is estimated from the topology of electron density.

摘要 通过氢化锗化反应获得了新化合物--三(五氟苯基)-2-吡啶乙基锗。通过红外光谱、核磁共振光谱和 X 射线衍射分析确认了其结构。热物理性质是通过 DSC 和 TGA 测定的。发现了三(五氟苯基)-2-吡啶乙基锗烷的两种多晶形态(三linic 和 monoclinic)。结果表明,三斜晶型比单斜晶型更具能量优势。理论和实验研究了三(五氟苯基)-2-吡啶乙基锗烷电子密度的拓扑结构。发现了分子内 Ge(1)-N(1) 接触,并根据电子密度的拓扑结构估算了其能量。
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引用次数: 0
Sorption of 1,2,3,4-Tetrahydroquinoline and Pyridazino[4,5-c]quinoline Derivatives under Conditions of Reversed-Phase High-Performance Liquid Chromatography 反相高效液相色谱条件下 1,2,3,4-四氢喹啉和哒嗪并[4,5-c]喹啉衍生物的吸附作用
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701516
S. A. Ryzhkin, A. V. Kapitonov, S. V. Kurbatova, M. N. Zemtsova

The authors study the laws governing the sorption of some derivatives of 1,2,3,4-tetrahydroquinoline and pyridazino[4,5-c]quinoline from water–acetonitrile solutions on an octadecyl-functionalized silica gel under reverse-phase high-performance liquid chromatography. The physicochemical characteristics and retention factors of sorbates at different acetonitrile concentrations in the eluent are determined. Dependences of the change in the retention factor as a function of sorbate structure and eluent composition are analyzed.

摘要 作者研究了在反相高效液相色谱条件下,1,2,3,4-四氢喹啉和哒嗪并[4,5-c]喹啉的一些衍生物从水-乙腈溶液在十八烷基官能化硅胶上的吸附规律。测定了洗脱液中乙腈浓度不同时吸附剂的理化特性和保留因子。分析了保留因子的变化与吸附剂结构和洗脱液成分的函数关系。
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引用次数: 0
EIS Study of Oxide Layer in Porous Tantalum 多孔钽中氧化层的 EIS 研究
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701528
A. V. Syugaev, M. A. Eryomina

Electrochemical impedance spectroscopy is used to study the effect of potential (E) on capacitance (C) of porous tantalum coated with a layer of amorphous Ta2O5. It is shown that there is a positive linear dependence 1/C2 in a wide range of potentials, and its slope can be used to control an oxide layer in porous tantalum. It is established that the transformation of the oxide layer during annealing in the temperature range 100–700°C strongly affects 1/C2(E)-graphics. Annealing at temperatures of 100–500°C raises the concentration of oxygen vacancies in the oxide layer due to partial transfer of oxygen into tantalum, resulting in lower slope of the 1/C2(E) plots as compared with initial non-annealed sample. After annealing at temperatures of 600 and 700°C, a TaO phase forms in the oxide film, accompanied by a strong increase in capacitance and a weak dependence on potential due to the emergence of a high concentration of donors in the oxide film. The promise is shown of using 1/C2(E) dependences to control a layer of oxide in porous tantalum, which could be useful in tantalum capacitor technology.

摘要 采用电化学阻抗光谱法研究了电位(E)对镀有一层无定形 Ta2O5 的多孔钽电容(C)的影响。结果表明,在很宽的电位范围内,1/C2 呈正线性关系,其斜率可用于控制多孔钽中的氧化层。在 100-700°C 的退火温度范围内,氧化层的变化对 1/C2(E)-图形有很大影响。在 100-500°C 温度下退火时,由于部分氧气转移到钽中,氧化层中的氧空位浓度升高,导致 1/C2(E)图的斜率低于未退火的初始样品。在 600 和 700°C 的温度下退火后,氧化膜中形成了氧化钽相,电容也随之大幅增加,但由于氧化膜中出现了高浓度的供体,电容对电位的依赖性减弱。利用 1/C2(E)相关性来控制多孔钽中的氧化物层是大有可为的,这在钽电容器技术中可能非常有用。
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引用次数: 0
Effect of Synthesis Conditions and Doping on Properties of Hematite Nanostructures 合成条件和掺杂对赤铁矿纳米结构特性的影响
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701462
Harsimranjot Kaur

Pure and Co (10 mol %)-doped α-Fe2O3 (Hematite) nanostructures have been effectively synthesized by hydrothermal method. X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy dispersive X-ray spectroscopy (EDS) have been used for the analysis of crystallography, morphology and functional groups of synthesized samples. The banding nature of synthesized samples is analyzed by Fourier transform infrared spectroscopy (FTIR). Powder XRD results reveal the formation of rhombohedral structured α-Fe2O3 nanostructures. Effect of dopant and synthesis conditions, such as precursor change and time duration of heating temperature has been investigated on the morphology of pure and Co (10 mol %)-doped α-Fe2O3 nanostructures. It has been observed that the addition of dopant, change of precursor and time duration of the heating temperature of hydrothermal treatment can effectively control the morphology of NPs. Methylene dye (MB) has been used as a test contaminant in aqueous solution to determine the photo-catalytic potential of Fe2O3 nanostructures under visible light.

摘要 通过水热法有效合成了纯α-Fe2O3(赤铁矿)和掺杂 Co(10 mol %)的α-Fe2O3(赤铁矿)纳米结构。X 射线衍射 (XRD)、扫描电子显微镜 (SEM) 和能量色散 X 射线光谱 (EDS) 被用于分析合成样品的晶体学、形态学和官能团。傅立叶变换红外光谱(FTIR)分析了合成样品的带状性质。粉末 XRD 结果显示形成了斜方体结构的 α-Fe2O3 纳米结构。研究了掺杂剂和合成条件(如前驱体的变化和加热温度的持续时间)对纯α-Fe2O3 纳米结构和 Co(10 摩尔%)掺杂α-Fe2O3 纳米结构形态的影响。结果表明,掺杂剂的添加、前驱体的改变和水热处理加热温度的持续时间可以有效地控制纳米粒子的形貌。利用水溶液中的亚甲基染料(MB)作为测试污染物,测定了 Fe2O3 纳米结构在可见光下的光催化潜力。
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引用次数: 0
Acid–Base Properties and Adsorption Activity of Iron-Containing Composites in the Photocatalytic Degradation of Organic Pollutants 含铁复合材料在光催化降解有机污染物中的酸碱特性和吸附活性
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701346
L. N. Skvortsova, I. A. Tikhonova, K. A. Dychko, T. S. Minakova, K. A. Bolgaru

The autowave combustion of ferroalloys (ferrovanadium, aluminum ferrochrome, ferroaluminum silicocirconium) in nitrogen are used to determine the phase composition of iron-containing metal–ceramic composites based on nitrides of aluminum, chromium, and vanadium. The content of iron on the surfaces of the composites is measured via scanning electron microscopy using an X-ray micro analyzer. The Hammett and Tanabe indicator reveals that aprotic Lewis basic centers (pKa −0.29) and strong acidic Brønsted centers (pKa 2.01, 4.1) dominate on the surfaces of chromium nitride-based composites. The surfaces of the samples based on vanadium nitride have many acidic Brønsted centers (pKa 1.3–5.5). The correlation between the adsorption activity of composites and the studied organic pollutants (metamizole, cinnarizine, methylene blue, and methyl orange), plus the type and number of acid-base active centers on the surfaces of the materials, testifies to the dominance of chemisorption, for which mechanisms are proposed. The strong oxidative destruction of organic pollutants (64–96%) upon UV irradiation is due to the adsorption properties of the composites and the combination of heterogeneous photocatalysis and the homogeneous Fenton process.

摘要 利用铁合金(钒铁、铝铬铁、硅锆铝铁)在氮气中的自波燃烧来确定以铝、铬和钒的氮化物为基础的含铁金属陶瓷复合材料的相组成。使用 X 射线显微分析仪通过扫描电子显微镜测量复合材料表面的铁含量。哈米特和塔纳贝指标显示,氮化铬基复合材料表面主要存在钝态路易斯碱性中心(pKa -0.29)和强酸性布氏中心(pKa 2.01,4.1)。氮化钒基样品的表面有许多酸性布氏中心(pKa 1.3-5.5)。复合材料的吸附活性与所研究的有机污染物(甲咪唑、辛那利嗪、亚甲基蓝和甲基橙)之间的相关性,以及材料表面酸碱活性中心的类型和数量,证明了化学吸附的主导地位,并提出了相关机制。在紫外线照射下,有机污染物被强氧化破坏(64-96%),这是由于复合材料的吸附特性以及异相光催化和均相芬顿过程的结合。
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引用次数: 0
Near-Infrared Emission Properties and LED Applications of Y2Ti2O7:Cr3+/Nd3+ Phosphors Improved by Doping with Ce3+ Ions 通过掺杂 Ce3+ 离子改进 Y2Ti2O7:Cr3+/Nd3+ 磷光体的近红外发射特性和 LED 应用
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701565
Shanshan Cong, Hongquan Yu, Xiao Gao, Zhanwen Han, Baojiu Chen, Jiashi Sun, Xiangping Li

Near infrared (NIR) Y2Ti2O7:Ce3+/Cr3+/Nd3+ phosphors were synthesized using a solid-state reaction technique. NIR luminescent performance of Y2Ti2O7:Cr3+/Nd3+ phosphors was improved by doping with Ce3+ ions. The emission intensity of Y2T2O7:Cr3+/Nd3+/Ce3+ phosphors is significantly higher than that of Y2Ti2O7:Cr3+/Nd3+ phosphors. The external quantum efficiency and internal quantum efficiency of Y2Ti2O7:0.5% Cr3+/0.7% Nd3+/1.5% Ce3+ are 16 and 22.8%, respectively. The luminescent mechanisms of the Y2Ti2O7:Cr3+/Nd3+ and Y2T2O7:Cr3+/Nd3+/Ce3+ phosphors were investigated. As a result, the effective energy transfer process from Cr3+ to Nd3+ ions exists in Y2Ti2O7:Cr3+/Nd3+ phosphors, while the effective energy transfer process from Ce3+ to Cr3+ and Nd3+ ions exists in Y2T2O7:Cr3+/Nd3+/Ce3+ phosphors. NIR emission intensities of LED devices assembled with Y2Ti2O7:0.5% Cr3+/0.7% Nd3+/1.5% Ce3+ phosphors are better than those of LED devices assembled with Y2Ti2O7:0.5% Cr3+/0.7% Nd3+ phosphors at different work currents. In addition, the temperature-sensitive behavior of Y2Ti2O7:Cr3+/Nd3+ phosphors was also studied. Their LIR and Sa values monotonically increase in the temperature range of 303–393 K. The maximum Sa values of Y2Ti2O7:0.5% Cr3+/0.5% Nd3+, Y2Ti2O7:0.5% Cr3+/0.7% Nd3+, Y2Ti2O7:0.5% Cr3+/1.0% Nd3+, Y2Ti2O7:0.5% Cr3+/2.0% Nd3+ samples are 0.79 × 10–2, 0.88 × 10–2, 1.24 × 10–4, and 2.53 × 10–3 K–1, respectively.

摘要 利用固态反应技术合成了近红外(NIR)Y2Ti2O7:Ce3+/Cr3+/Nd3+荧光粉。通过掺杂 Ce3+ 离子提高了 Y2Ti2O7:Cr3+/Nd3+ 荧光粉的近红外发光性能。Y2Ti2O7:Cr3+/Nd3+/Ce3+ 荧光粉的发射强度明显高于 Y2Ti2O7:Cr3+/Nd3+ 荧光粉。Y2Ti2O7:0.5% Cr3+/0.7% Nd3+/1.5% Ce3+ 的外量子效率和内量子效率分别为 16% 和 22.8%。研究了 Y2Ti2O7:Cr3+/Nd3+ 和 Y2Ti2O7:Cr3+/Nd3+/Ce3+ 荧光粉的发光机制。结果表明,在 Y2Ti2O7:Cr3+/Nd3+ 荧光粉中存在从 Cr3+ 到 Nd3+ 离子的有效能量转移过程,而在 Y2Ti2O7:Cr3+/Nd3+/Ce3+ 荧光粉中存在从 Ce3+ 到 Cr3+ 和 Nd3+ 离子的有效能量转移过程。在不同工作电流下,用 Y2Ti2O7:0.5% Cr3+/0.7% Nd3+/1.5% Ce3+ 荧光粉组装的 LED 器件的近红外发射强度优于用 Y2Ti2O7:0.5% Cr3+/0.7% Nd3+ 荧光粉组装的 LED 器件。此外,还研究了 Y2Ti2O7:Cr3+/Nd3+ 荧光粉的温度敏感性。Y2Ti2O7:0.5% Cr3+/0.5% Nd3+、Y2Ti2O7:0.5% Cr3+/0.7% Nd3+、Y2Ti2O7:0.5% Cr3+/1.0% Nd3+、Y2Ti2O7:0.5% Cr3+/2.0% Nd3+样品的最大 Sa 值分别为 0.79 × 10-2、0.88 × 10-2、1.24 × 10-4 和 2.53 × 10-3 K-1。
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引用次数: 0
Predicting the Thermodynamic Characteristics of New Products of N,N-Dimethylhydrazine Transformation in the Gas Phase 预测气相中 N,N-二甲基肼转化新产物的热力学特性
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-09-11 DOI: 10.1134/S0036024424701498
A. E. Karnaeva, I. V. Minenkova, O. I. Grinevich, Yu. V. Minenkov, A. A. Otletov, A. N. Stavrianidi, A. K. Buryak

Thermodynamic characteristics are calculated for new products of the transformation of N,N‑dimethylhydrazine, the values of which can be used to reliably identify these compounds and predict their periods of retention. For the first time, the ideal gas–rigid rotator–harmonic oscillator approximation is used to predict entropies in the gas phase, and the Feller–Peterson–Dixon approach is used to obtain reliable enthalpies of formation in the gas phase for the considered compounds. Retention of the considered isomeric triazole derivatives under conditions of reverse phase high-performance liquid chromatography correlates well with the obtained values of thermodynamic characteristics.

摘要 计算了 N,N-二甲基肼转化新产物的热力学特性,其值可用于可靠地识别这些化合物并预测其保留期。研究首次使用理想气体-刚性旋转器-谐波振荡器近似法来预测气相中的熵,并使用费勒-彼得森-迪克森方法来获得所考虑化合物在气相中的可靠形成焓。所考虑的异构三唑衍生物在反相高效液相色谱条件下的保留与所获得的热力学特征值有很好的相关性。
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引用次数: 0
期刊
Russian Journal of Physical Chemistry A
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