Russian Journal of Inorganic Chemistry最新文献

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Two-Dimensional Zinc Oxide and Manganese(II, III) Oxide Nanocrystals Having Perforated Nanosheet Morphology Prepared by the Surface Hydrolysis of Mn(OAc)2 and Zn(OAc)2 Aqueous Solutions with Gaseous Ammonia 通过气态氨对 Mn(OAc)2 和 Zn(OAc)2 水溶液进行表面水解制备出具有穿孔纳米片形态的二维氧化锌和氧化锰(II, III)纳米晶体
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-17 DOI: 10.1134/s0036023623700377
V. P. Tolstoi, L. B. Gulina, E. E. Shilovskikh
{"title":"Two-Dimensional Zinc Oxide and Manganese(II, III) Oxide Nanocrystals Having Perforated Nanosheet Morphology Prepared by the Surface Hydrolysis of Mn(OAc)2 and Zn(OAc)2 Aqueous Solutions with Gaseous Ammonia","authors":"V. P. Tolstoi, L. B. Gulina, E. E. Shilovskikh","doi":"10.1134/s0036023623700377","DOIUrl":"https://doi.org/10.1134/s0036023623700377","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>We are the first to show that 2D ZnO nanocrystals with the wurtzite structure and Mn<sub>3</sub>O<sub>4</sub> nanocrystals with the hausmannite structure having perforated nanosheet (PNS) morphology can be prepared on the basis of compounds that are formed in reactions occurring on the surface of aqueous solutions of corresponding metal acetates exposed to gaseous NH<sub>3</sub>. Application of these nanocrystals on silicon makes the silicon surface hydrophobic in the case of ZnO and superhydrophilic in the case of Mn<sub>3</sub>O<sub>4</sub>. The proposed synthetic method can provide sequential and multiple deposition of these compounds on a substrate. Such “multilayers” can exhibit new properties.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"158 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141720035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Phase Diagram and Metastable Phases in the LaPO4–YPO4–(H2O) System LaPO4-YPO4-(H2O) 体系中的相图和易变相
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-17 DOI: 10.1134/s0036023623603021
M. O. Enikeeva, O. V. Proskurina, V. V. Gusarov
{"title":"Phase Diagram and Metastable Phases in the LaPO4–YPO4–(H2O) System","authors":"M. O. Enikeeva, O. V. Proskurina, V. V. Gusarov","doi":"10.1134/s0036023623603021","DOIUrl":"https://doi.org/10.1134/s0036023623603021","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Phase formation in the LaPO<sub>4</sub>–YPO<sub>4</sub>–(H<sub>2</sub>O) system have been studied under hydrothermal conditions at <i>T</i> ~ 230°C and after heat treatment in air in the temperature range 1000–1400°C. The phase equilibria diagram in the system has been constructed for the LaPO<sub>4</sub>–YPO<sub>4</sub> system. The regions of metastable binodal and spinodal decomposition of a phase with a monazite structure with a critical point <i>T</i><sub>cr</sub> = 931°C have been calculated. The experimentally determined eutectic temperature of 1850 ± 35°C is in good agreement with the calculated value <i>T</i><sub>e</sub> = 1820°C. The maximum solubility of YPO<sub>4</sub> in LaPO<sub>4</sub> at eutectic temperature obtained from the results of thermodynamic optimization of the phase diagram is 50.5 mol %.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"106 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141722570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Crystallization of New Inorganic Fluoride Nanomaterials at Soft Chemistry Conditions and Their Application Prospects 新型无机氟化物纳米材料在软化学条件下的结晶及其应用前景
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-17 DOI: 10.1134/s0036023623603070
L. B. Gulina, V. P. Tolstoy, I. V. Murin
{"title":"Crystallization of New Inorganic Fluoride Nanomaterials at Soft Chemistry Conditions and Their Application Prospects","authors":"L. B. Gulina, V. P. Tolstoy, I. V. Murin","doi":"10.1134/s0036023623603070","DOIUrl":"https://doi.org/10.1134/s0036023623603070","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The formation and growth specifics of metal fluoride MF<sub>2</sub> (where M = Ca, Sr, or Pb) and MF<sub>3</sub> (where M = Sc, La, or Ln) crystals by reacting components of aqueous metal salt solutions with hydrogen fluoride gas at the planar solution–gas interface at room temperature are considered. Compounds with different crystal structures: PbF<sub>2</sub> (space groups <i>Pnma</i> and <i>Fm</i><span>(bar {3})</span><i>m</i>), ScF<sub>3</sub> (sp. gr. <i>Pm</i><span>(overline{3})</span><i>m</i> and <i>P</i>6/<i>mmm</i>), and LaF<sub>3</sub> (space group <span>(Pbar {3}c)</span>1) were chosen as objects of study. The factors having a significant influence on the morphology, size, and ordering of the grown crystals have been identified. An opportunity to prepare 1D and 2D crystals has been shown for some compounds. Probable applications fields of nanomaterials based on the prepared compounds are analyzed. The conclusion is made about a potential of the interface technique for use in the design of new solid electrolytes, optically active materials, and functional coatings.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"28 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141720033","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Construction of ZCS/Cu3P/AgCl Composites for Enhanced Removal of Rhodamine B: Performance and Mechanism 构建 ZCS/Cu3P/AgCl 复合材料以增强对罗丹明 B 的去除:性能与机理
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI: 10.1134/s0036023624600308
Xiao-fang Li, Song-ze Wu, Jing Wang, Yue Ding, Xiao-qiang Feng
{"title":"Construction of ZCS/Cu3P/AgCl Composites for Enhanced Removal of Rhodamine B: Performance and Mechanism","authors":"Xiao-fang Li, Song-ze Wu, Jing Wang, Yue Ding, Xiao-qiang Feng","doi":"10.1134/s0036023624600308","DOIUrl":"https://doi.org/10.1134/s0036023624600308","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Based on the excellent adsorption, photosensitization and electron transfer properties of biochar, this paper constructed a composite material with the synergic effect of adsorption and photocatalysis to realize the integrated adsorption-enrichment and degradation of Rh B. Hence, a novel efficient ZCS/Cu<sub>3</sub>P/AgCl adsorption-photocatalyst is synthesized and characterized by various testing methods. The efficient removal of dye Rh B is achieved through a synergistic effect between adsorption and photocatalytic degradation. Photocatalytic experiments showed that all the ZCS/Cu<sub>3</sub>P/AgCl composites with different AgCl content exhibit superior photocatalytic activity for Rh B degradation, and when the content of AgCl is 31%, the photocatalytic activity is the best. After 30 min of dark adsorption, 30% of Rh B was removed by adsorption, and 98.76% of Rh B was removed after continuous visible light irradiation for 20 min. The kinetic constant of 31%-ZCS/Cu<sub>3</sub>P/AgCl composite was 0.346 min<sup>–1</sup>, which is about 24.7 and 3.8 times that Cu<sub>3</sub>P (0.014 min<sup>–1</sup>) and AgCl (0.091 min<sup>–1</sup>), respectively. Moreover, photo-luminescence and photoelectrochemical experiment confirmed that the surface of ZCS/Cu<sub>3</sub>P/AgCl is exposed to more active sites, the charge separation process is enhanced and the photogenerated electron–hole recombination efficiency is reduced compared with Cu<sub>3</sub>P and AgCl. Finally, h<sup>+</sup> and ·O<span>(_{2}^{ - })</span> are identified the main active species in the photocatalytic reaction system, and a possible photocatalytic mechanism was put forward. ZCS/Cu<sub>3</sub>P/AgCl composites have excellent photocatalytic performance and recyclability, and are expected to be an important material to solve dye pollutants in water.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"35 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Extraction of Pb2+ Ions by Sodium Aluminosilicates Synthesized from Rice Straw 用稻草合成的铝硅酸钠萃取 Pb2+ 离子
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI: 10.1134/s0036023623603112
A. N. Kholomeydik, A. E. Panasenko
{"title":"Extraction of Pb2+ Ions by Sodium Aluminosilicates Synthesized from Rice Straw","authors":"A. N. Kholomeydik, A. E. Panasenko","doi":"10.1134/s0036023623603112","DOIUrl":"https://doi.org/10.1134/s0036023623603112","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Samples of sodium aluminosilicates obtained by hydrolytic precipitation using rice straw of various types as silicon-containing feedstock were studied. The particle morphology was determined by scanning electron microscopy, the specific surface area was measured (362–470 m<sup>2</sup>/g), IR spectra were recorded, and the chemical and phase composition of the samples was determined. The sorption properties of the materials towards lead ions were studied, the sorption capacity was 199–550 mg/g. An organic component of the samples, formed simultaneously with aluminosilicate precipitation from rice straw hydrolysates, was detected, isolated, and studied by thermogravimetry and IR spectroscopy. The effect of the organic component on the sorption capacity of plant-derived aluminosilicates was investigated. The predominant sorption mechanisms were established. The used approach makes it possible to obtain aluminosilicates with a high sorption capacity, as well as safely dispose of rice straw.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"15 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Coordination, Equilibria, and Stability of Zn(II), Cu(II), Ni(II), Co(II), Pb(II), and Hg(II) Metal Complexes with 4-(2-Pyridylazo)resorcinol in Aqueous/Ethanol Solutions Zn(II)、Cu(II)、Ni(II)、Co(II)、Pb(II) 和 Hg(II) 与 4-(2-吡啶偶氮)间苯二酚的金属配合物在水溶液/乙醇溶液中的配位、平衡和稳定性
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI: 10.1134/s0036023623603458
A. Cihanbay, H. Sari, F. N. Al-Obaidi, H. Atabey
{"title":"Coordination, Equilibria, and Stability of Zn(II), Cu(II), Ni(II), Co(II), Pb(II), and Hg(II) Metal Complexes with 4-(2-Pyridylazo)resorcinol in Aqueous/Ethanol Solutions","authors":"A. Cihanbay, H. Sari, F. N. Al-Obaidi, H. Atabey","doi":"10.1134/s0036023623603458","DOIUrl":"https://doi.org/10.1134/s0036023623603458","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A potentiometric investigation has been undertaken to illustrate the coordination competence of 4-(2-pyridylazo) resorcinol through its reaction with particular metal ions Zn<sup>2+</sup>, Cu<sup>2+</sup>, Ni<sup>2+</sup>, Co<sup>2+</sup>, Pb<sup>2+</sup>, and Hg<sup>2+</sup>, where metal complexes are formed in the solution. The dissociation constants of the ligand PAR are calculated together with the stability constants of its complexes with the above metal ions. The experimental conditions are controlled to achieve all measurements required in the solution (ethyl alcohol (10%) and water (90%)) at (25 ± 0.1)°C and an ionic background of 0.1 mol dm<sup>–3</sup> NaCl. The ligand acts as a tri-dentate, coordinating through the pyridine nitrogen, one of the azo group nitrogen and the <i>ortho</i>-hydroxy of the resorcinol moiety. Four dissociation constants were identified experimentally with values 2.40, 3.34, 5.63, and 10.84. It has been observed that several metal complexes originated in the solution, under the mentioned experimental conditions for each metal ion used. The values of the overall stability constants log ß<sub>n</sub> for all species and the dissociation constants of the PAR ligand are determined using the HYPERQUAD-2008 computer program. All species present in the solution are displayed with the use of speciation diagrams.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"25 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551848","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Interaction of Iron(III) with Succinic Acid and Certain Amino Acids 铁(III)与丁二酸和某些氨基酸的相互作用
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI: 10.1134/s0036023623602982
N. A. Skorik, O. A. Vasilyeva, A. P. Lakeev
{"title":"Interaction of Iron(III) with Succinic Acid and Certain Amino Acids","authors":"N. A. Skorik, O. A. Vasilyeva, A. P. Lakeev","doi":"10.1134/s0036023623602982","DOIUrl":"https://doi.org/10.1134/s0036023623602982","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The interaction in double and triple systems containing Fe<sup>3+</sup> ion and biologically active compounds—succinic acid and/or certain amino acids (aminoacetic, glutamic, or aspartic)—have been studied by spectrophotometry, pH-potentiometry, and solubility. Composition and stability constants of homo- and mixed-ligand complexes at ionic strength <i>I</i> = 0.3 have been determined; iron(III) succinate with the composition of Fe<sub>2</sub>Suc<sub>3</sub>∙3H<sub>2</sub>O has been isolated, solubility constant of the salt log <i>K</i><sub><i>S</i></sub> = –27.74 ± 0.12 has been determined using its solubility data. Redox process proceeded in time has been revealed in iron(III)–succinate anion system.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"19 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Alkaline Metal Fluorooxalatouranilates: Structures and Selected Properties 碱金属氟氧基戊二酸酯:结构和选定特性
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI: 10.1134/s0036023623602866
V. N. Serezhkin, M. S. Grigoriev, M. V. Sukacheva, V. Yu. Losev, L. B. Serezhkina
{"title":"Alkaline Metal Fluorooxalatouranilates: Structures and Selected Properties","authors":"V. N. Serezhkin, M. S. Grigoriev, M. V. Sukacheva, V. Yu. Losev, L. B. Serezhkina","doi":"10.1134/s0036023623602866","DOIUrl":"https://doi.org/10.1134/s0036023623602866","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The structures of crystals Na<sub>3</sub>[UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)F<sub>3</sub>]⋅4H<sub>2</sub>O (<b>I</b>), K<sub>3</sub>[UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)F<sub>3</sub>] (<b>II</b>), K<sub>3</sub>[UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>F]⋅3H<sub>2</sub>O (<b>III</b>), and Cs[UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)F]⋅H<sub>2</sub>O (<b>IV</b>) were studied for the first time using X-ray diffraction. The uranium-containing structural units are complexes [UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)F<sub>3</sub>]<sup>3–</sup> (for <b>I</b> and <b>II</b>), [UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>F]<sup>3–</sup> (<b>III</b>), and [UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)F]<sup>–</sup> (<b>IV</b>) with crystal chemical formulas А(В<sup>01</sup>)M<span>(_{3}^{1})</span>, А(В<sup>01</sup>)<sub>2</sub>M<sup>1</sup>, and А(Q<sup>02</sup>)M<sup>1</sup> (A = <span>({text{UO}}_{{text{2}}}^{{{text{2 + }}}})</span>; B<sup>01</sup> or Q<sup>02</sup> = <span>({{{text{C}}}_{{text{2}}}}{text{O}}_{{text{4}}}^{{2 - }})</span>; M<sup>1</sup> = F<sup>–</sup>), respectively. In all compounds, the U(VI) atoms implement a pentagonal-bipyramidal coordination; in <b>I</b>–<b>II</b> the uranyl complexes have a mononuclear structure, and in crystals <b>IV</b> they have a chain structure similar to that known for [UO<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)(H<sub>2</sub>O)]⋅2H<sub>2</sub>O. The results obtained suggest that the sharp increase in the solubility of uranyl oxalate trihydrate in aqueous solutions with the addition of fluorides is due to the effect of structural depolymerization of coordination polymers in the presence of fluoride ions. A semi-empirical calculation was performed and the calculated and experimental vibration frequencies in the IR spectra of <b>II</b> and <b>IV</b> were compared.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"10 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Application of Energy-Dispersive X-ray Spectroscopy to Quantify the Chemical Composition of Igneous Rocks 应用能量色散 X 射线光谱法量化火成岩的化学成分
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI: 10.1134/s0036023623700365
E. N. Pechenkina, V. A. Krenev, S. V. Fomichev, D. F. Kondakov, E. I. Berbekova, A. A. Mikhailov
{"title":"Application of Energy-Dispersive X-ray Spectroscopy to Quantify the Chemical Composition of Igneous Rocks","authors":"E. N. Pechenkina, V. A. Krenev, S. V. Fomichev, D. F. Kondakov, E. I. Berbekova, A. A. Mikhailov","doi":"10.1134/s0036023623700365","DOIUrl":"https://doi.org/10.1134/s0036023623700365","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The possibility of using energy-dispersive X-ray spectroscopy for quantification of the chemical composition of igneous rocks without their transfer into solution has been considered. Statistical processing of the measurement results has been carried out, and the error of the method in comparison with the inductively coupled plasma spectrometry method has been demonstrated.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"50 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Electronic, Structural, Elastic, and Thermodynamic Properties of X2TiBr6 (X = Li and Na) under Pressure: A DFT Investigation X2TiBr6(X = Li 和 Na)在压力下的电子、结构、弹性和热力学性质:DFT 研究
IF 2.1 3区 化学
Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI: 10.1134/s0036023624600722
R. Maizi, R. Ksouri, A. G. Boudjahem, M. Derdare, N. Cheghib, I. Djaghout
{"title":"Electronic, Structural, Elastic, and Thermodynamic Properties of X2TiBr6 (X = Li and Na) under Pressure: A DFT Investigation","authors":"R. Maizi, R. Ksouri, A. G. Boudjahem, M. Derdare, N. Cheghib, I. Djaghout","doi":"10.1134/s0036023624600722","DOIUrl":"https://doi.org/10.1134/s0036023624600722","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>We investigate the electronic, structural, elastic, and thermodynamic properties of X<sub>2</sub>TiBr<sub>6</sub> (X = Li and Na) under pressure using the DFT calculations as implemented in the Quantum Espresso code. Generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE) form is used in this work. The calculated lattice parameters are 9.864 and 9.959 Å for Li<sub>2</sub>TiBr<sub>6</sub> and Na<sub>2</sub>TiBr<sub>6</sub>, respectively. The structure bands of the Li<sub>2</sub>TiBr<sub>6</sub> and Na<sub>2</sub>TiBr<sub>6</sub> compounds indicate energy band gaps of 0.92 and 1.0 eV, respectively. Their value increases with increasing ionic radius from Li to Na. The elastic constants, bulk modulus, shear modulus; Young’s modulus, Pugh’s ratio, and Poisson’s ratio have also been computed. The studied compounds are thermodynamically stable, and their stability decreased with the increase of atomic radius. Pugh’s and Poisson’s ratios that were calculated show that Li<sub>2</sub>TiBr<sub>6</sub> and Na<sub>2</sub>TiBr<sub>6</sub> are ductile compounds. The results also show that the heat capacity at high temperatures of the two compounds was found to be 224 J mol<sup>–1</sup> K<sup>–1</sup>.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"21 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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