Journal of Solid State Chemistry最新文献

{"title":"Realization of a trigonal Mg3–xZnxP2 intermediate solid solution between the binary cubic Mg3P2 and tetragonal Zn3P2 end members","authors":"Daniel S. Tortorella,&nbsp;Kowsik Ghosh,&nbsp;Svilen Bobev","doi":"10.1016/j.jssc.2025.125184","DOIUrl":"10.1016/j.jssc.2025.125184","url":null,"abstract":"<div><div>Reported in this article are results from comprehensive crystallographic studies of the Zintl phase Mg_{3–<em>x</em>}Zn_<em>x</em>P₂, which exists with a rather wide stoichiometry breadth. Through systematic syntheses carried out via the Sn-flux method, single crystals of the title compounds were grown. Structural work done with the aid of powder X-ray diffraction and single-crystal X-ray diffraction methods confirmed that Mg_{3–<em>x</em>}Zn_<em>x</em>P₂ crystallizes in a trigonal crystal system with the space group <em>P</em> <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> <em>m</em>1 (<em>anti</em>-La₂O₃ structure type, Pearson symbol <em>hP</em>5). The refined chemical formulae indicate a compositional range of 0.9 &lt; <em>x</em> &lt; 2.0. Therefore, Mg_{3–<em>x</em>}Zn_<em>x</em>P₂ is an intermediate solid solution and not a simple admixture of Mg₃P₂ and Zn₃P₂, as the end members and the title phase all have different crystal structures. In addition to the crystallographic analyses, the electronic structures of two idealized structure models, MgZn₂P₂ and Mg₂ZnP₂, were also considered as a part of this study. Electronic band structure calculations show the Zn–P interactions to be more covalent than the respective Mg–P ones. There exists an indirect bandgap of 0.6 eV in MgZn₂P₂ and a wider direct bandgap of 1.0 eV in Mg₂ZnP₂. These results indicate that precise tuning of the Zn|Mg distribution could be a viable synthetic tool to control the transport properties.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125184"},"PeriodicalIF":3.2,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142330","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}

{"title":"Adsorption mechanism and quantum chemical calculation of six aliphatic VOCs on industrial ZSM-5 zeolites","authors":"Guiming Chen ,&nbsp;Wei Liu ,&nbsp;Qing Li ,&nbsp;Yanxia Wang ,&nbsp;Lingmin Sun ,&nbsp;Jiangshan Zhao ,&nbsp;Jibin Dong ,&nbsp;Shenbao Xu ,&nbsp;Xihao Yu ,&nbsp;Min Wang ,&nbsp;Weiwei Li ,&nbsp;Zhigang Wang","doi":"10.1016/j.jssc.2025.125181","DOIUrl":"10.1016/j.jssc.2025.125181","url":null,"abstract":"<div><div>This study focused on the adsorption mechanism of six aliphatic VOCs (cyclohexane, n-hexane, methyl-cyclopentane, n-butanol, butyl-acetate, and methyl-methacrylate) on industrial ZSM-5 zeolites with different Si/Al ratios (20, 50, 300) by combining experiment with theoretical approach. Meanwhile, the effects of flow rate, initial concentration of n-butanol, and temperature for ZSM-5-300 zeolite were investigated. The interaction energy and distribution of the centroid of VOCs on ZSM-5 zeolites were calculated using Material Studio software. The experimental results showed that adsorption capacities of ZSM-5 zeolites for oxygenated VOCs of highly-polarity (n-butanol, methyl-methacrylate, butyl-acetate) were significantly higher than low-polarity VOCs without oxygen (cyclohexane, methyl-cyclopentane, n-hexane). The adsorption efficiency was improved at low temperature, high initial VOCs concentration, and flow rate. The adsorption processes of VOCs on ZSM-5 zeolites were suited to the Freundlich isotherm model and the pseudo-first-order kinetic model. The calculation results revealed that the adsorption capacity increases from about 31 mg/g to 85 mg/g for low-polar VOCs as the adsorption energy decreases from −14.40 kJ/mol to −20.80 kJ/mol. The interaction energy curves of highly-polar VOCs show multiple peaks as the Si/Al ratio decreases, due to they were absorbed in both the intersection and zigzag channels of ZSM-5 framework. The adsorption site distribution indicated that the adsorption preferences were affected by the compatibility between pore geometry and VOCs structure. The ring-structured VOCs were mainly in the intersection channels, and chain-structured VOCs spread across all channels.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125181"},"PeriodicalIF":3.2,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142324","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}

{"title":"Enhanced Q×f in CoTi(Nb1-xVx)2O8 ceramics by tuning oxygen vacancy concentration and Co valence state","authors":"Shengming Liu,&nbsp;Yun Zhang,&nbsp;Shihua Ding,&nbsp;Tianxiu Song","doi":"10.1016/j.jssc.2025.125182","DOIUrl":"10.1016/j.jssc.2025.125182","url":null,"abstract":"<div><div>V cation was introduced at Nb-site in CoTiNb₂O₈ for the purpose of tuning the defects concentration. XRD analysis indicated that no secondary phase developed over the whole composition range. The sintering temperature decreased to 1150 °C in current work, compared with pure CoTiNb₂O₈ ceramic (∼1250 °C). V-introduction inhibited grain growth and benefited grain homogenization. The decreased molecular dielectric polarizability and blue shift of Raman A_1g mode both made lower <em>ε</em>_r from 59.2 to 41.8. Based on the X-ray photoelectron spectroscopy (XPS), V doping decreased the oxygen vacancy concentration and tuned the Co valence state. The defects compensation by oxygen and Co vacancies significantly improved <em>Q</em> × <em>f</em> up to 38,012 GHz, accompanied with a 50 % rise. The slight increase in <em>τ</em>_<em>f</em> was attributed to the Nb–O bond energy reduction. The CoTi(Nb_0.97V_0.03)₂O₈ had a high <em>ε</em>_r of 54.6 with good <em>Q</em> × <em>f</em> of about 38,012 GHz and <em>τ</em>_<em>f</em> = 96.47 ppm/°C. Enhanced <em>Q</em> × <em>f</em> and low sintering temperature were achieved simultaneously.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125182"},"PeriodicalIF":3.2,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142681","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}

{"title":"Structure and properties of KTi1-xZrxOAsO4 (x=0.025, 0.05, 0.075, 0.1) crystals","authors":"K.E. Korzhneva ,&nbsp;A.P. Yelisseyev ,&nbsp;S.A. Zhurkov ,&nbsp;M.S. Molokeev ,&nbsp;L.I. Isaenko","doi":"10.1016/j.jssc.2025.125183","DOIUrl":"10.1016/j.jssc.2025.125183","url":null,"abstract":"<div><div>A series of single crystals of solid solutions KTi_1-xZr_xOAsO₄ <strong>(</strong>x = 0.025, 0.05, 0.075, 0.1) have been grown by the Czochralski method. The structural analysis of this series of samples showed that at titanium partial substitution (0.025 ≤ x ≤ 0.1) Zr⁴⁺ occupies the T1 position of the Ti1O₆ octahedron, as well as the T2 position of the Ti2O₆ octahedron, at the same time the volume of octahedra increases. But at 0.05 ≤ x ≤ 0.1 the volume of the Ti1O₆ octahedron stops growing, and only the volume of Ti2O₆ increases, consequently, at x = 0.05 Zr saturation is observed at position Ti1. The Raman spectrum of a pure KTA crystal is very different from the spectra of the entire range of solid solutions. In the transmission spectrum of samples with partial substitution of titanium atoms by zirconium atoms, there is practically no wide absorption band at 3.5–4 μm typical for pure KTA, the maximum crystal transparency in this region is achieved for x = 0.075. It was found that the introduction of large Zr ions into the KTiOAsO₄ structure leads to a distortion of the lattice and an increase of the band gap.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125183"},"PeriodicalIF":3.2,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142683","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}

{"title":"Structural and optoelectronic properties of BA₂(MA)Pb₂I₇ and BDA(MA)Pb₂I₇ perovskites for solar cell applications: A DFT study on the role of organic cations","authors":"Traore Aboubacar ,&nbsp;Mohammadreza Hosseini ,&nbsp;Xing Li ,&nbsp;Jiahong Pan ,&nbsp;Xuepeng Liu ,&nbsp;Songyuan Dai ,&nbsp;Molang Cai","doi":"10.1016/j.jssc.2025.125185","DOIUrl":"10.1016/j.jssc.2025.125185","url":null,"abstract":"<div><div>Two-dimensional (2D) perovskites, renowned for their exceptional optical properties and stability, are increasingly explored for photovoltaic applications. However, the influence of interspace cations on the structural, optoelectronic, surface, water interaction, and mechanical properties of Ruddlesden-Popper (RP) and Dion-Jacobson (DJ) phases is still lacking. Using density functional theory (DFT), this study examines the effects of interspace butylammonium (BA) and butanediammonium (BDA) cations, alongside the intercage methylammonium (MA) cation, on the perovskites BA₂(MA)Pb₂I₇ and BDA(MA)Pb₂I₇. Our results show that the BDA cation, with its higher dielectric constant and reduced spatial occupation between inorganic layers, shifts electron absorption in the Pb 6p conduction orbitals to photon energies of 1.69 eV, resulting in improved light absorption, lower exciton binding energy, enhanced charge filtering, and reduced carrier recombination rates compared to the BA-based perovskite (1.86 eV). This feature of BDA lowers the work function, facilitating electron extraction. Additionally, reduced ionisation potentials and electron affinities suggest enhanced charge transport and extraction capabilities. The BDA-based perovskite, with reduced interlayer spacing and increased mass density, minimises voids and strengthens interlayer interactions, providing higher mechanical resistance and improved ductility, as indicated by higher values for Poisson's ratio, Young's modulus, and bulk modulus, as well as better surface resistance to water compared to BA-based perovskites. These attributes make BDA-based perovskites promising candidates for thin-film photovoltaic applications, surpassing BA-based variants in machinability. This study highlights cations' crucial role, spatial occupation, and characteristics in modulating optoelectronic and structural properties, paving the way to optimise 2D perovskites for high-performance photovoltaics.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125185"},"PeriodicalIF":3.2,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142397","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}

{"title":"Construction of bifunctional active sites in metal-organic framework for effective albendazole capture","authors":"Ting Wang ,&nbsp;Gan Li ,&nbsp;Jia Fu ,&nbsp;Yating Xue ,&nbsp;Bo Xue ,&nbsp;Pengtao Guo ,&nbsp;Chunhui Hu ,&nbsp;Dahuan Liu","doi":"10.1016/j.jssc.2025.125180","DOIUrl":"10.1016/j.jssc.2025.125180","url":null,"abstract":"<div><div>Developing efficient adsorbents for the capture of albendazole is of great significance but still faces challenges. Herein, an adsorbent (MIL-101(Cr)–SO₃H) with a dual-functional active site was synthesized. Benefiting from the abundant –SO₃H groups and unsaturated coordination Cr metal sites, the adsorbent exhibits excellent adsorption performance for albendazole. The maximum adsorption amount can reach 196.4 mg g⁻¹, higher compared to other reported adsorbents. The kinetic study reveals that saturation equilibrium is achieved within 500 min. The adsorption thermodynamics study indicates the adsorption process was spontaneous and endothermic. Experimental characterization and density functional theory calculation jointly demonstrate that coordination, electrostatic attraction, and π-π interactions play primary roles in albendazole adsorption. In addition, this adsorbent has outstanding chemical and thermal stability as well as good adsorption-desorption-regeneration cycle performance. Eventually, this work constructs an efficient adsorbent for the capture of albendazole.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125180"},"PeriodicalIF":3.2,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142798","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}

{"title":"Molecular-level regulation strategies for charge separation in conjugated polymer/polymeric carbon nitride heterojunction enabling efficient uranium photoreduction","authors":"Jialiang Kang ,&nbsp;Jianli Ouyang ,&nbsp;Fengtao Yu ,&nbsp;Zhiyong Chen ,&nbsp;Fangru Song ,&nbsp;Ruping Liang ,&nbsp;Jianding Qiu","doi":"10.1016/j.jssc.2024.125173","DOIUrl":"10.1016/j.jssc.2024.125173","url":null,"abstract":"<div><div>Construction of metal free conjugated polymer/polymeric carbon nitride heterojunction has been closely monitored as alternatives to traditional inorganic heterojunction photocatalysis, due to their molecular-level tunable electronic structure. Nevertheless, the realization of efficient photocatalytic is severely hindered by insufficient separation of photogenerated electrons and holes. To address the challenge, we report a general strategy for inserting thiophene units into electron acceptors to form novel donor-acceptor conjugated polymers/polymeric carbon nitride heterojunction (named YSS-2/CN). Combining experiments and theory calculations, it can be concluded that YSS-2/CN exhibits strong charge spatial separation, which is crucial for the photocatalytic process. As expected, the YSS-2/CN shows better photocatalytic reduction activity towards uranium (<em>k</em> = 0.043 min⁻¹), which is 1.16 and 2.87 times higher than those of YSS-1/CN and bulk carbon nitride (CN). This rational molecular design strategy provides a good platform for the development of efficient polymeric heterojunction photocatalysts for the removal and extraction of uranium.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125173"},"PeriodicalIF":3.2,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142800","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}

{"title":"Cu–Ir–B system: Phase equilibria, crystal structure, bonding and electronic structure of compounds","authors":"Oksana Sologub ,&nbsp;Leonid P. Salamakha ,&nbsp;Herwig Michor ,&nbsp;Neven Barisic ,&nbsp;Stepan Mudry ,&nbsp;Peter F. Rogl ,&nbsp;Ernst Bauer","doi":"10.1016/j.jssc.2024.125176","DOIUrl":"10.1016/j.jssc.2024.125176","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Phase relations in the ternary system Cu–Ir–B have been experimentally established for the isothermal section at 600 °C via electron microprobe and X-ray powder diffraction analyses. Reinvestigation of the binary systems pertinent to the concentration areas of the current study confirmed the existence and crystal structure of compounds &lt;em&gt;α&lt;/em&gt;-Ir&lt;sub&gt;2&lt;/sub&gt;B&lt;sub&gt;3-x&lt;/sub&gt; and Ir&lt;sub&gt;3&lt;/sub&gt;B&lt;sub&gt;4&lt;/sub&gt; and indicated slightly higher solubility of Ir in Cu as compared to literature data. The formation of &lt;em&gt;β&lt;/em&gt;-Ir&lt;sub&gt;2&lt;/sub&gt;B&lt;sub&gt;3-x&lt;/sub&gt; was observed from ternary alloys annealed at 800 °C. Phase equilibria at 600 °C involve two previously reported ternary compounds, CuIr&lt;sub&gt;2&lt;/sub&gt;B&lt;sub&gt;2-x&lt;/sub&gt; (x = 0.52; space group &lt;em&gt;Cmcm&lt;/em&gt;) and CuIrB (space group &lt;em&gt;Fdd&lt;/em&gt;2). In addition, a new ternary compound Cu&lt;sub&gt;5+x&lt;/sub&gt;Ir&lt;sub&gt;5-x&lt;/sub&gt;B&lt;sub&gt;2&lt;/sub&gt; (x = 1.05; space group &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;F&lt;/mi&gt;&lt;mover&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;mo&gt;‾&lt;/mo&gt;&lt;/mover&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) was identified in as cast alloys. CuIr&lt;sub&gt;2&lt;/sub&gt;B&lt;sub&gt;2-x&lt;/sub&gt; and CuIrB crystallize with their own structure types while the new compound Cu&lt;sub&gt;5+x&lt;/sub&gt;Ir&lt;sub&gt;5-x&lt;/sub&gt;B&lt;sub&gt;2&lt;/sub&gt; adopts the Pd&lt;sub&gt;5&lt;/sub&gt;Cu&lt;sub&gt;5&lt;/sub&gt;B&lt;sub&gt;2&lt;/sub&gt; structure type. The copper iridium borides obtained reveal different motifs of condensation of boron structural units. In the CuIr&lt;sub&gt;2&lt;/sub&gt;B&lt;sub&gt;2-x&lt;/sub&gt; structure, the Ir&lt;sub&gt;6&lt;/sub&gt; trigonal prisms (partly filled with B) inter-connect in two directions to form 2D layers; the blocks of three layers of prisms interchange along the longer axis of the unit cell with two stacked 4&lt;sup&gt;4&lt;/sup&gt; Cu nets. Closely related arrangements are found in other intermetallic phases such as MAB phases. The building unit of CuIrB is a [BIr&lt;sub&gt;4&lt;/sub&gt;] tetrahedron; the tetrahedra interconnect creating channels with interlinked and slightly waved chains of Cu. In the structure of Cu&lt;sub&gt;5+x&lt;/sub&gt;Ir&lt;sub&gt;5-x&lt;/sub&gt;B&lt;sub&gt;2&lt;/sub&gt;, the groups of four [BM&lt;sub&gt;6&lt;/sub&gt;] trigonal prisms (condensed through common edges) join via common vertices to form a framework enveloping extensive Cu structural units reminiscent to those, found in the fcc copper lattice (Cu&lt;sub&gt;6&lt;/sub&gt; octahedron augmented into tetrahedron by adding copper Cu&lt;sub&gt;4&lt;/sub&gt; tetrahedra). Two ternary compounds, CuIr&lt;sub&gt;2&lt;/sub&gt;B&lt;sub&gt;2-x&lt;/sub&gt; and CuIrB were targeted for analysis of their electronic and band structure, chemical bonding and physical properties (electrical resistivity as a function of temperature). The chemical bonding analysis revealed partially covalent Ir–B bonding in the metal boride subunits in both compounds. According to Bader charges analysis, copper atoms donate their electrons to more electronegative iridium atoms. CuIrB and CuIr&lt;sub&gt;2&lt;/sub&gt;B&lt;sub&gt;2-x&lt;/sub&gt; are expected to be metallic from the DFT calculations with number of bands crossing the Fermi level in both SO and non-SO case in good agreement with resistivity measurements. CuIrB is characterized","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125176"},"PeriodicalIF":3.2,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improvement of thermoelectric properties through meso-hierarchical engineering approach – Thermoelectric cooler modelling aided study","authors":"Elaf Abdelillah Ali Elhussein ,&nbsp;Aminu Yusuf ,&nbsp;Sedat Ballikaya ,&nbsp;Ismail Boz","doi":"10.1016/j.jssc.2024.125175","DOIUrl":"10.1016/j.jssc.2024.125175","url":null,"abstract":"<div><div>Exploiting materials with high thermoelectric performance (TEP) is crucial for improving energy conversion efficiency and addressing future energy needs. This study reports the influence of meso-hierarchical engineering approach on structural properties, and TEP of Bi/Sb–Te based compounds. The meso-hierarchical engineering approach is based on substitute a certain amount of single-crystalline <em>p</em>-type Sb₂Te₃ (ST) like-nanoplates into polycrystalline <em>p</em>- and <em>n</em>-types Sb_1.5Bi_0.5Te₃ (SBT) and Bi₂Te_0.3Se_2.7 (BTSe) nanoparticles, respectively. The characterizations showed that the incorporation of ST into the SBT increases the density of nano-micro grains and the number of interfaces. Thereby, for 10%ST/SBT the electric conductivity, Seebeck coefficient, and power factor parameters were improved by 56.41 %, 8.75 % and 57.93 %, at ambient temperature compared to bulk SBT alloy, respectively. The lattice and total thermal conductivities were achieved a significant drop of 20.83 % and 20.34 % for 10%ST/SBT alloys at ambient temperature. Furthermore, 5%ST/SBT and 10%ST/SBT showed a remarkable a peak figure of merit (<em>zT</em>) of 1.1 and 1.13 were obtained at 328 and 303 K, respectively. Based on the high TEP of 5%ST/SBT and BTSe in the temperature of 300–400 K were used as <em>p</em>-and <em>n</em>-type legs to analyze the certain sized TE cooler model. The numerical modeled TEC observed a maximum cooling temperature difference as 71.64 K at hot-side temperature of 379.46 K and cooling load of 0.2 W. Moreover, at optimal cooling load of 0.5 W the maximum cooling temperature difference was found to be 64.73K at hot-side temperature of 393.41 K.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125175"},"PeriodicalIF":3.2,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142796","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}

{"title":"Modeling porous channels in Ga-MOFs for hydrogen storage applications in membranes","authors":"E.A. Mukhanova ,&nbsp;V.O. Shevchenko ,&nbsp;M.V. Kalmakhelidze ,&nbsp;I.L. Fisli ,&nbsp;A.V. Penkova ,&nbsp;A.V. Soldatov","doi":"10.1016/j.jssc.2025.125179","DOIUrl":"10.1016/j.jssc.2025.125179","url":null,"abstract":"<div><div>In our study we investigate the topology and pore characteristics of Ga-based metal-organic frameworks (Ga-MOFs) with a focus on their potential applications in hydrogen storage. We analyzed various Ga-MOF structures from the QMOF database to understand how different topologies affect their ability to efficiently store and separate hydrogen using advanced modeling tools, such as ToposPro, MOFid and CrystalNets. Our results indicate that Ga-MOFs exhibiting the <strong>bpq, 3,3,4,4T9</strong>, and <strong>6,8T21</strong> topologies possess distinct one-dimensional pore channels, which enhance hydrogen adsorption capacity and facilitate molecular transport. By clarifying the relationship between crystal topology and hydrogen interaction properties, future developments in gas storage and separation technologies can be informed. This work highlights the critical role of the pore structure in optimizing the functionality of MOFs and sets the foundation for further exploration of Ga-MOFs in energy applications.</div></div>","PeriodicalId":378,"journal":{"name":"Journal of Solid State Chemistry","volume":"344 ","pages":"Article 125179"},"PeriodicalIF":3.2,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142799","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}