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Environmental evaluation of oxynitride synthesis pathways using Life Cycle Assessment 基于生命周期评价的氮化氧合成途径环境评价
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-04-01 Epub Date: 2026-01-23 DOI: 10.1016/j.solidstatesciences.2026.108233
Margarida Barroso , Arooba Nazneen , Maximilian Hackner , Wenjie Xie , Anke Weidenkaff , Marc Widenmeyer
(Thermal) ammonolysis (A) and urea-based nitridation (U) remain the most established oxynitride synthesis routes, with U increasingly promoted as a more sustainable alternative. However, there is no quantitative environmental evaluation to verify this yet. A recently proposed lower-partial-pressure-ammonia route (AN) might also have lower environmental impact, and microwave-induced-plasma assisted ammonolysis (P) has emerged as a promising approach that enables the measurement of transport properties in dense oxynitrides, while lowering overall resource consumption. In this study, a comparative Life Cycle Assessment (LCA) of these four synthesis routes was performed using LaTiO2N as a model system. X-ray diffraction and hot gas extraction analysis show that route A achieves the highest phase purity, whereas all other routes show traces of unreacted precursor oxide. The AN and U routes additionally show evidence of TiN and La2O3 formation. Route P results currently in the lowest phase purity, showing the need for future process condition adjustments. Nevertheless, electrical conductivity (210.7 S/m) and Seebeck coefficient (−128.8 μV/K) at T = 343 K could be measured for the P-derived sample, demonstrating its potential for transport property characterisation of oxynitride pellets. The LCA focused on six impact categories: climate change, non-renewable energy use, acidification, freshwater eutrophication, carcinogenic human toxicity, and material/mineral resource depletion. Synthesis A consistently exhibited the highest environmental impact, followed by AN, U, and P. These findings provide the first quantitative comparison of environmental impacts across major oxynitride synthesis routes and highlight the potential of route P as the lowest-impact alternative once phase purity challenges are addressed.
(热)氨解(A)和尿素基氮化(U)仍然是最成熟的氮化氧合成途径,U作为一种更可持续的替代方法日益得到推广。然而,目前还没有定量的环境评价来验证这一点。最近提出的低分压氨途径(AN)也可能具有较低的环境影响,微波诱导等离子体辅助氨解(P)已成为一种有前途的方法,可以测量致密氮化物中的输运特性,同时降低总体资源消耗。本研究以LaTiO2N为模型系统,对这四种合成途径进行了比较生命周期评价(LCA)。x射线衍射和热气体萃取分析表明,A路线的相纯度最高,而其他所有路线都有未反应的前驱氧化物的痕迹。AN和U路线还显示了TiN和La2O3形成的证据。路线P的结果目前处于最低相纯度,表明需要对未来的工艺条件进行调整。然而,在T = 343 K时,p衍生样品的电导率(210.7 S/m)和塞贝克系数(- 128.8 μV/K)可以测量到,表明其具有表征氮化氧颗粒输运性质的潜力。LCA侧重于六个影响类别:气候变化、不可再生能源使用、酸化、淡水富营养化、人类致癌毒性和物质/矿物资源枯竭。合成A始终表现出最大的环境影响,其次是AN、U和P。这些发现首次对主要氮化氧合成路线的环境影响进行了定量比较,并强调了一旦相纯度问题得到解决,路线P作为影响最小的替代方案的潜力。
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引用次数: 0
Machine learning interatomic potentials for NaPSO glasses: the critical role of training data NaPSO玻璃的机器学习原子间势:训练数据的关键作用
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-04-01 Epub Date: 2026-01-03 DOI: 10.1016/j.solidstatesciences.2025.108204
Marco Bertani, Alfonso Pedone
The performance of five machine learning interatomic potentials (MLIPs), based on MACE, DeePMD, and GRACE-FS architectures, is assessed in reproducing the structural and mechanical properties of Na4P2S7-xOx​ mixed oxy-thiophosphate glasses, promising candidates for next-generation all-solid-state sodium batteries. The glass series (0 ≤ x ≤ 3.5) was chosen to explore the effect of oxygen incorporation on short- and medium-range structural order (SRO and MRO), a particularly challenging task as experimental data show non-linear trends in density, conductivity, and structural units with composition. Universal MLIPs, trained on generic databases (MP0, MATPES-r2SCAN, METPES-PBE) or on datasets comprising only the elements relevant to glassy solid electrolytes (GRACE-GSE), provide stable molecular dynamics but often predict artifacts such as edge-sharing tetrahedra or P–P chains, and fail to reproduce the SRO evolution. A DeePMD MLIP, trained via concurrent learning on crystalline Na–P–S–O structures without stoichiometry-specific data, exhibits similar limitations. Among the universal MLIPs, MATPES-r2SCAN reproduces density, mechanical properties, and anion (S and O) speciation with reasonable accuracy. Fine-tuning MP0 on the specific glass compositions (FT-MP0) significantly improves structural reproduction, accurately capturing density trends, mechanical properties, and the preference of oxygen for bridging positions. Nonetheless, even FT-MP0 cannot accurately reproduce the disproportionation reaction of dimeric P1 units converting to isolated P0 units and P2 chains associated with oxygen incorporation. These results highlight that universal MLIPs are valuable starting points for approximate simulations or database generation, but fine-tuning on both composition and relevant structural features is essential to accurately reproduce the short- and medium-range order of NaPSO glasses.
基于MACE, DeePMD和GRACE-FS架构的五种机器学习原子间电位(MLIPs)的性能在再现Na4P2S7-xOx混合氧-硫代磷酸钠玻璃的结构和机械性能方面进行了评估,Na4P2S7-xOx混合氧-硫代磷酸钠玻璃是下一代全固态钠电池的有希望的候候选材料。选择玻璃系列(0≤x≤3.5)来探索氧掺入对中短期结构顺序(SRO和MRO)的影响,这是一项特别具有挑战性的任务,因为实验数据显示密度、电导率和结构单元与成分呈非线性趋势。通用mlip,在通用数据库(MP0, MATPES-r2SCAN, METPES-PBE)或仅包含与玻璃固体电解质相关元素的数据集(GRACE-GSE)上训练,提供稳定的分子动力学,但经常预测诸如边共享四面体或P-P链等伪影,并且无法重现SRO演化。DeePMD MLIP通过并行学习训练结晶Na-P-S-O结构,没有化学计量学特定数据,也表现出类似的局限性。在通用MLIPs中,MATPES-r2SCAN以合理的精度再现密度,力学性能和阴离子(S和O)形态。在特定的玻璃成分(FT-MP0)上微调MP0可以显著改善结构再现,准确捕捉密度趋势、机械性能和桥接位置对氧气的偏好。尽管如此,即使FT-MP0也不能准确地重现二聚体P1单元转化为与氧结合相关的孤立P0单元和P2链的歧化反应。这些结果强调了通用mlip是近似模拟或数据库生成的有价值的起点,但是对组成和相关结构特征的微调对于准确地重现NaPSO玻璃的中短程序列至关重要。
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引用次数: 0
Flux crystal growth of cation deficient Ruddlesden-Popper type layered oxysulfides: Ce2Zr2S2O5 and Nd2Zr2S2O5 缺阳离子Ruddlesden-Popper型层状氧化硫化物Ce2Zr2S2O5和Nd2Zr2S2O5的通量晶体生长
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-04-01 Epub Date: 2026-01-05 DOI: 10.1016/j.solidstatesciences.2026.108218
Hongbo Yuan , Kazuki Shitara , Yu Meng , Yoshitaka Matsushita , Kazunari Yamaura , Yoshihiro Tsujimoto
Transparent, yellow and light blue single crystals of new zirconium-based layered oxysulfides, RE2Zr2S2O5 (RE = Ce, Nd), were grown from CsCl molten salt. Single crystal X-ray diffraction analysis revealed that both compounds crystallized in the space group I4/mmm with lattice parameters of a = 4.02960(10) Å and c = 24.0959(12) Å for Ce2Zr2S2O5, and a = 3.9988(2) Å and c = 23.9702(19) Å for Nd2Zr2S2O5. These structures belong to a cation-deficient Ruddlesden-Popper type structure, in which the double rock-salt type layers of RE2S2 and RE-cation defective double perovskite layers of Zr2O5. Each Zr atom is coordinated by five oxygen atoms and one sulfur atom, forming a ZrO5S octahedron elongated along the c-axis, with the Zr center displaced toward the apical oxygen atom. A combination of first-principles calculations and UV–Vis-IR diffuse reflectance spectroscopy for Ce2Zr2S2O5 revealed a direct band gap of 2.30 eV, which is consistent with the sample color. The Ce 4f orbitals dominate the valence band maximum, and the top of the next band at approximately −1 eV consisted of S 2p orbitals. In addition, the Zr 4d orbitals are in the lower energy region and strongly hybridized with the O 2p orbitals, but not sufficiently with the S 3p orbitals. The conduction band minimum is mainly composed of Zr 4d and Ce 4f orbitals. In contrast, the band-gap value of Nd2Zr2S2O5 could not be determined experimentally due to impurities, but first-principles calculations suggested a value of 2.89 eV.
在CsCl熔盐中生长出透明、黄色和浅蓝色的新型锆基层状氧化硫化物RE2Zr2S2O5 (RE = Ce, Nd)单晶。单晶x射线衍射分析表明,Ce2Zr2S2O5和Nd2Zr2S2O5均在I4/mmm空间群中结晶,晶格参数分别为a = 4.02960(10) Å和c = 24.0959(12) Å, a = 3.9988(2) Å和c = 23.9702(19) Å。这些结构属于缺乏阳离子的Ruddlesden-Popper型结构,其中RE2S2的双岩盐型层和re -阳离子缺陷的Zr2O5双钙钛矿层。每个Zr原子由5个氧原子和1个硫原子配位,形成沿c轴细长的ZrO5S八面体,Zr中心向顶端氧原子偏移。结合第一性原理计算和UV-Vis-IR漫反射光谱,Ce2Zr2S2O5的直接带隙为2.30 eV,与样品颜色一致。ce4f轨道主导了价带最大值,在约−1 eV的下一个能带顶部由s2p轨道组成。此外,zr4d轨道处于低能区,与o2p轨道杂化强烈,但与s3p轨道杂化程度不高。导带最小值主要由zr4d和ce4f轨道组成。相比之下,由于杂质的存在,Nd2Zr2S2O5的带隙值无法通过实验确定,但第一线原理计算表明其值为2.89 eV。
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引用次数: 0
Crystal chemistry and topology of hybrid structures: A new "intermediate" Ga,Ge–representative of dumortierite – ellenbergerite series 杂化结构的晶体化学和拓扑结构:一种新的“中间体”Ga, ge——辉钼矿-艾伦贝格岩系列的代表
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-04-01 Epub Date: 2025-12-30 DOI: 10.1016/j.solidstatesciences.2025.108201
Yu.A. Vaitieva , T.V. Setkova , A.V. Spivak , V.E. Kireev , S.M. Aksenov
A new mixed hexagonal aluminum-gallium silicate-germanate borate needle-like crystals (up to 350 μm) were obtained under hydrothermal conditions at a temperature of 600/650 °C and a pressure of 100 MPa in a boric acid solution. The chemical composition was determined by the electron microprobe analysis, while the crystal structure was investigated using single-crystal X-ray diffraction analysis. The unit cell parameters are: a = 23.9082(1) Å, c = 4.7847(1) Å, V = 2368.5(1) Å3; space group P63mc. The refined crystal chemical formula is (Z = 2): X{M5(Al0.50.5) M6(Al0.50.5)3} MC-chain{M1(Al0.823Ga0.177) M2(Al0.963Fe0.037)(O,OH)}6 MH-chain{M3(Al) M4(Al) (O,OH)2}6 Th1[(Ge0.623Si0.377)O4]3 Th2[(Ge0.345Si0.655)O4]3 Th3[(Ge0.333Si0.667)O4]6 Tt(BO3)4, where figure braces denote the composition of the main structural fragments of the heteropolyhedral MT-framework, while the brackets indicate the chemical composition of the corresponding structural sites. The simplified formula could be written as (Z = 8): (Al,▯)[(Al)2(Ga3+,Al3+)2(O,OH)2]1.5[(Si4+,Ge4+)O4]3(BO3).
The new compound belongs to dumortierite – ellenbergerite series, but is characterized by a unique modular crystal structure. In its crystal structure, octahedral chains of MH2ΦH and MС2ΦС types are present in a ratio of 1:1. The Ge4+ cations partially replace Si4+ cations in all tetrahedral sites, which is reflected in the increasing of the average TO distances from 1.753 to 1.787 Å. Meanwhile, Ga3+ cations are located in the double chains of MС2ΦС type, along with Al3+ cations. A comparative crystal chemical analysis of the members of dumortierite supergroup and ellenbergerite group is given in terms of modular crystal chemistry. The new compound can be considered as the "intermediate" members between dumortierite and ellenbergerite type structures. The topological features of the new hybrid compound as well related materials are discussed.
在硼酸溶液中,在温度为600/650℃、压力为100 MPa的水热条件下,得到了一种新型的六方混合铝-硅镓-锗酸硼酸针状晶体(直径达350 μm)。用电子探针分析确定了化学成分,用单晶x射线衍射分析研究了晶体结构。晶胞参数:= 23.9082 (1)a, c = 4.7847 (1), V = 2368.5 (1) A3;空间群P63mc。精化后的晶体化学式为(Z = 2): X{M5(Al0.5网络版0.5)M6(Al0.5网络版0.5)3}m -chain{M1(Al0.823Ga0.177) M2(Al0.963Fe0.037)(O,OH)}6 MH-chain{M3(Al) M4(Al) (O,OH)2}6 Th1[(Ge0.623Si0.377)O4]3 Th2[(Ge0.345Si0.655)O4]3 Th3[(Ge0.333Si0.667)O4]6 Tt(BO3)4,其中括号表示多面体mt -框架的主要结构片段的组成,括号表示相应结构位点的化学组成。简化公式可以写成(Z = 8): (Al▯)[(Al) 2(赤霉素+,与)2 (O,哦)2)1.5 ((Si4 +个+)O4) 3 (BO3)。该新化合物属于辉钼矿-艾伦氏辉钼矿系列,但具有独特的模组化晶体结构。在其晶体结构中,MH2ΦH型和MС2ΦС型八面体链以1:1的比例存在。Ge4+阳离子部分取代了Si4+阳离子在所有四面体位上的位置,反映在平均T-O距离从1.753增加到1.787 Å。同时,Ga3+阳离子与Al3+阳离子位于MС2ΦС型双链中。本文用模晶体化学方法比较分析了辉钼矿超群和辉钼矿群成员的晶体化学性质。该新化合物可被认为是介于辉钼矿和艾伦伯格辉钼矿型结构之间的“中间”成员。讨论了新型杂化化合物的拓扑结构特征及相关材料。
{"title":"Crystal chemistry and topology of hybrid structures: A new \"intermediate\" Ga,Ge–representative of dumortierite – ellenbergerite series","authors":"Yu.A. Vaitieva ,&nbsp;T.V. Setkova ,&nbsp;A.V. Spivak ,&nbsp;V.E. Kireev ,&nbsp;S.M. Aksenov","doi":"10.1016/j.solidstatesciences.2025.108201","DOIUrl":"10.1016/j.solidstatesciences.2025.108201","url":null,"abstract":"<div><div>A new mixed hexagonal aluminum-gallium silicate-germanate borate needle-like crystals (up to 350 μm) were obtained under hydrothermal conditions at a temperature of 600/650 °C and a pressure of 100 MPa in a boric acid solution. The chemical composition was determined by the electron microprobe analysis, while the crystal structure was investigated using single-crystal X-ray diffraction analysis. The unit cell parameters are: <em>a</em> = 23.9082(1) Å, <em>c</em> = 4.7847(1) Å, <em>V</em> = 2368.5(1) Å<sup>3</sup>; space group <em>P</em>6<sub>3</sub><em>mc</em>. The refined crystal chemical formula is (Z = 2): <sup><em>X</em></sup>{<sup><em>M</em>5</sup>(Al<sub>0.5</sub>▯<sub>0.5</sub>) <sup><em>M</em>6</sup>(Al<sub>0.5</sub>▯<sub>0.5</sub>)<sub>3</sub>} <sup><em>MC-chain</em></sup>{<sup><em>M</em>1</sup>(Al<sub>0.823</sub>Ga<sub>0.177</sub>) <sup><em>M</em>2</sup>(Al<sub>0.963</sub>Fe<sub>0.037</sub>)(O,OH)}<sub>6</sub> <sup><em>MH-chain</em></sup>{<sup><em>M</em>3</sup>(Al) <sup><em>M</em>4</sup>(Al) (O,OH)<sub>2</sub>}<sub>6</sub> <sup><em>Th</em>1</sup>[(Ge<sub>0.623</sub>Si<sub>0.377</sub>)O<sub>4</sub>]<sub>3</sub> <sup><em>Th</em>2</sup>[(Ge<sub>0.345</sub>Si<sub>0.655</sub>)O<sub>4</sub>]<sub>3</sub> <sup><em>Th</em>3</sup>[(Ge<sub>0.333</sub>Si<sub>0.667</sub>)O<sub>4</sub>]<sub>6</sub> <sup><em>Tt</em></sup>(BO<sub>3</sub>)<sub>4</sub>, where figure braces denote the composition of the main structural fragments of the heteropolyhedral <em>MT</em>-framework, while the brackets indicate the chemical composition of the corresponding structural sites. The simplified formula could be written as (Z = 8): (Al,▯)[(Al)<sub>2</sub>(Ga<sup>3+</sup>,Al<sup>3+</sup>)<sub>2</sub>(O,OH)<sub>2</sub>]<sub>1.5</sub>[(Si<sup>4+</sup>,Ge<sup>4+</sup>)O<sub>4</sub>]<sub>3</sub>(BO<sub>3</sub>).</div><div>The new compound belongs to dumortierite – ellenbergerite series, but is characterized by a unique modular crystal structure. In its crystal structure, octahedral chains of <em>M</em><sup><em>H</em></sup><sub>2</sub>Φ<sup><em>H</em></sup> and <em>M</em><sup><em>С</em></sup><sub>2</sub>Φ<sup><em>С</em></sup> types are present in a ratio of 1:1. The Ge<sup>4+</sup> cations partially replace Si<sup>4+</sup> cations in all tetrahedral sites, which is reflected in the increasing of the average <em>T</em><strong><em>–</em></strong>O distances from 1.753 to 1.787 Å. Meanwhile, Ga<sup>3+</sup> cations are located in the double chains of <em>M</em><sup><em>С</em></sup><sub>2</sub>Φ<sup><em>С</em></sup> type, along with Al<sup>3+</sup> cations. A comparative crystal chemical analysis of the members of dumortierite supergroup and ellenbergerite group is given in terms of modular crystal chemistry. The new compound can be considered as the \"intermediate\" members between dumortierite and ellenbergerite type structures. The topological features of the new hybrid compound as well related materials are discussed.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108201"},"PeriodicalIF":3.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923427","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
Current density driven morphology engineering and charge transfer modulation in electrodeposited CuS/TiO2 heterojunctions for enhanced solar water splitting 电沉积cu /TiO2异质结的电流密度驱动形态工程和电荷转移调制增强太阳能水分解
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-04-01 Epub Date: 2026-01-12 DOI: 10.1016/j.solidstatesciences.2026.108229
Mehri Maghsoudi , Shahin Khameneh Asl , Naeimeh Sadat Peighambardoust , Iraj Ahadzadeh
Designing efficient semiconductor heterostructures with controlled interfacial properties is essential for advancing solar-driven water splitting. Here, we present a systematic investigation of how electrodeposition current density modulates the morphology of CuS nanoparticles on one-dimensional TiO2 nanotubes and, in turn, governs charge separation and transport dynamics in CuS/TiO2 heterojunction photoanodes. By precisely tuning the current density from −0.5 to −2 mA cm−2, we reveal a direct correlation between deposition conditions, nanoparticle distribution, and interfacial charge-transfer behavior. The optimized heterostructure prepared at −1 mA cm−2 exhibits uniformly dispersed CuS nanoparticles with strong interfacial coupling, resulting in a photocurrent density 8.7 times higher than that of pristine TiO2 and a 67 % reduction in charge-transfer resistance. Enhanced visible-light absorption, improved carrier lifetime, and elevated donor density further contribute to superior photoelectrochemical performance. This work demonstrates a facile and scalable approach for tailoring nanoscale morphology to engineer efficient heterojunction photoelectrodes, offering valuable insights for the rational design of next-generation solar water-splitting systems.
设计具有控制界面性质的高效半导体异质结构是推进太阳能驱动水分解的关键。在这里,我们系统地研究了电沉积电流密度如何调节一维TiO2纳米管上cu纳米颗粒的形态,进而控制cu /TiO2异质结光阳极中的电荷分离和传输动力学。通过精确调整电流密度从- 0.5到- 2 mA cm - 2,我们揭示了沉积条件,纳米颗粒分布和界面电荷转移行为之间的直接关联。在−1 mA cm−2条件下制备的异质结构中,cu纳米颗粒分布均匀,界面耦合强,光电流密度比原始TiO2高8.7倍,电荷转移电阻降低67%。增强的可见光吸收,改善的载流子寿命和提高的供体密度进一步促进了优越的光电化学性能。这项工作展示了一种简单且可扩展的方法来定制纳米级形态来设计高效的异质结光电极,为下一代太阳能水分解系统的合理设计提供了有价值的见解。
{"title":"Current density driven morphology engineering and charge transfer modulation in electrodeposited CuS/TiO2 heterojunctions for enhanced solar water splitting","authors":"Mehri Maghsoudi ,&nbsp;Shahin Khameneh Asl ,&nbsp;Naeimeh Sadat Peighambardoust ,&nbsp;Iraj Ahadzadeh","doi":"10.1016/j.solidstatesciences.2026.108229","DOIUrl":"10.1016/j.solidstatesciences.2026.108229","url":null,"abstract":"<div><div>Designing efficient semiconductor heterostructures with controlled interfacial properties is essential for advancing solar-driven water splitting. Here, we present a systematic investigation of how electrodeposition current density modulates the morphology of CuS nanoparticles on one-dimensional TiO<sub>2</sub> nanotubes and, in turn, governs charge separation and transport dynamics in CuS/TiO<sub>2</sub> heterojunction photoanodes. By precisely tuning the current density from −0.5 to −2 mA cm<sup>−2</sup>, we reveal a direct correlation between deposition conditions, nanoparticle distribution, and interfacial charge-transfer behavior. The optimized heterostructure prepared at −1 mA cm<sup>−2</sup> exhibits uniformly dispersed CuS nanoparticles with strong interfacial coupling, resulting in a photocurrent density 8.7 times higher than that of pristine TiO<sub>2</sub> and a 67 % reduction in charge-transfer resistance. Enhanced visible-light absorption, improved carrier lifetime, and elevated donor density further contribute to superior photoelectrochemical performance. This work demonstrates a facile and scalable approach for tailoring nanoscale morphology to engineer efficient heterojunction photoelectrodes, offering valuable insights for the rational design of next-generation solar water-splitting systems.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108229"},"PeriodicalIF":3.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074177","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
Investigation of non-isothermal crystallization in Al-Ni-Co-Nd amorphous alloys by slow and fast scanning calorimetry 慢速和快速扫描量热法研究Al-Ni-Co-Nd非晶合金的非等温结晶
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-03-01 Epub Date: 2025-12-11 DOI: 10.1016/j.solidstatesciences.2025.108179
B.A. Rusanov , T.A. Mukhametzyanov , V.E. Sidorov , S.A. Petrova , A.A. Notfullin
Al86Ni4Co4Nd6 and Al86Ni6Co2Nd6 amorphous ribbons were obtained by melt spinning and their crystallization kinetics was investigated using differential scanning calorimetry (DSC) and fast scanning calorimetry (FSC) methods. It is shown that transition from amorphous to crystalline state goes through several stages depending on Ni/Co ratio. The increase in nickel content leads to a significant change in crystallization path. Avrami exponent coefficient and some other parameters for amorphous/crystalline Al-Ni-Co-Nd alloys were determined using Kolmogorov-Jones-Mehl-Avrami (KJMA) model in the variant for non-isothermal crystallization.
采用熔融纺丝法制备了Al86Ni4Co4Nd6和Al86Ni6Co2Nd6非晶态带,并用差示扫描量热法(DSC)和快速扫描量热法(FSC)研究了它们的结晶动力学。结果表明,随Ni/Co比的变化,非晶态向晶态的转变经历了几个阶段。镍含量的增加导致结晶路径的显著变化。采用非等温结晶的Kolmogorov-Jones-Mehl-Avrami (KJMA)模型,测定了非晶态/结晶Al-Ni-Co-Nd合金的Avrami指数系数和其他参数。
{"title":"Investigation of non-isothermal crystallization in Al-Ni-Co-Nd amorphous alloys by slow and fast scanning calorimetry","authors":"B.A. Rusanov ,&nbsp;T.A. Mukhametzyanov ,&nbsp;V.E. Sidorov ,&nbsp;S.A. Petrova ,&nbsp;A.A. Notfullin","doi":"10.1016/j.solidstatesciences.2025.108179","DOIUrl":"10.1016/j.solidstatesciences.2025.108179","url":null,"abstract":"<div><div>Al<sub>86</sub>Ni<sub>4</sub>Co<sub>4</sub>Nd<sub>6</sub> and Al<sub>86</sub>Ni<sub>6</sub>Co<sub>2</sub>Nd<sub>6</sub> amorphous ribbons were obtained by melt spinning and their crystallization kinetics was investigated using differential scanning calorimetry (DSC) and fast scanning calorimetry (FSC) methods. It is shown that transition from amorphous to crystalline state goes through several stages depending on Ni/Co ratio. The increase in nickel content leads to a significant change in crystallization path. Avrami exponent coefficient and some other parameters for amorphous/crystalline Al-Ni-Co-Nd alloys were determined using Kolmogorov-Jones-Mehl-Avrami (KJMA) model in the variant for non-isothermal crystallization.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108179"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788670","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
Retraction notice to “Zigzag and armchair AlN nanotubes as anode materials for Mg-ion batteries: computational study” [Solid State Sci. Volume 110, December 2020, 106448] “作为镁离子电池负极材料的锯齿形和扶手形AlN纳米管:计算研究”[固态科学]。第110卷,2020年12月,106448]
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-03-01 Epub Date: 2025-12-25 DOI: 10.1016/j.solidstatesciences.2025.108176
Semih Yasar , İnci Söğütlü , Handan Mert , Nihat Mert , Esmail Vessally , Yuan Lin
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引用次数: 0
Single-source polyphosphazene-derived N, P, S co-doping HCs for high-performance SIBs anode 单源聚磷腈衍生的N, P, S共掺杂hc用于高性能SIBs阳极
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-03-01 Epub Date: 2025-12-09 DOI: 10.1016/j.solidstatesciences.2025.108180
Chuanyue Yang , Mengmeng Yu , Yan Liu , Bohui Cui , Longjiang Sun , Jingquan Sha
Hard carbon (HC) as anode for sodium-ion batteries (SIBs) has been extensively investigated, and heteroatom doping is a proven strategy to enhance HC performance. Herein, series of N, P, and S co-doping HCs (NPS-HCs-Ts, s = 700, 800, 900) from a single-source polyphosphazene copolymer, poly(cyclotriphosphazene-co-4,4′-dihydroxydiphenyl sulfone) (PZS) were synthesized by adjusting the calcination temperature. This molecular design ensures the homogeneous incorporation of N, P, and S directly into the carbon framework, where N-doping creates favorable sites for Na+ adsorption, P-doping expands the interlayer spacing, while S-doping further modulates the electronic structure. Due to the internally released volatile gases (foaming effect) outcompete the tendencies toward contraction, densification, and melt-induced agglomeration at 800 °C, the resulting NPS-HCs-800 anode for SIBs delivers a high reversible capacity of 498 mAh g−1 at 100 mA g−1 along with exceptional long-term cycling stability (204 mAh g−1 after 1000 cycles at 1000 mA g−1). This work provides a novel precursor design strategy for crafting multi-heteroatom-doped carbon anodes with superior performance for advanced SIBs.
硬碳(HC)作为钠离子电池(sib)的阳极已经得到了广泛的研究,杂原子掺杂是提高硬碳性能的一种行之有效的策略。本文以单源聚磷腈共聚物聚(环三磷腈-co-4,4′-二羟基二苯砜)(PZS)为原料,通过调节煅烧温度合成了N、P、S共掺杂的hc系列(NPS-HCs-Ts, S = 700、800、900)。这种分子设计确保了N, P和S直接均匀地结合到碳框架中,其中N掺杂为Na+吸附创造了有利的位置,P掺杂扩大了层间间距,而S掺杂进一步调节了电子结构。由于内部释放的挥发性气体(发泡效应)在800°C时优于收缩、致密化和熔体诱导结块的趋势,因此用于sib的NPS-HCs-800阳极在100 mA g- 1时具有498 mAh g- 1的高可逆容量,并且具有出色的长期循环稳定性(在1000 mA g- 1下循环1000次后具有204 mAh g- 1)。这项工作为制造具有优异性能的先进sib多杂原子掺杂碳阳极提供了一种新的前驱体设计策略。
{"title":"Single-source polyphosphazene-derived N, P, S co-doping HCs for high-performance SIBs anode","authors":"Chuanyue Yang ,&nbsp;Mengmeng Yu ,&nbsp;Yan Liu ,&nbsp;Bohui Cui ,&nbsp;Longjiang Sun ,&nbsp;Jingquan Sha","doi":"10.1016/j.solidstatesciences.2025.108180","DOIUrl":"10.1016/j.solidstatesciences.2025.108180","url":null,"abstract":"<div><div>Hard carbon (HC) as anode for sodium-ion batteries (SIBs) has been extensively investigated, and heteroatom doping is a proven strategy to enhance HC performance. Herein, series of N, P, and S co-doping HCs (NPS-HCs-Ts, s = 700, 800, 900) from a single-source polyphosphazene copolymer, poly(cyclotriphosphazene-co-4,4′-dihydroxydiphenyl sulfone) (PZS) were synthesized by adjusting the calcination temperature. This molecular design ensures the homogeneous incorporation of N, P, and S directly into the carbon framework, where N-doping creates favorable sites for Na<sup>+</sup> adsorption, P-doping expands the interlayer spacing, while S-doping further modulates the electronic structure. Due to the internally released volatile gases (foaming effect) outcompete the tendencies toward contraction, densification, and melt-induced agglomeration at 800 °C, the resulting NPS-HCs-800 anode for SIBs delivers a high reversible capacity of 498 mAh g<sup>−1</sup> at 100 mA g<sup>−1</sup> along with exceptional long-term cycling stability (204 mAh g<sup>−1</sup> after 1000 cycles at 1000 mA g<sup>−1</sup>). This work provides a novel precursor design strategy for crafting multi-heteroatom-doped carbon anodes with superior performance for advanced SIBs.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108180"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145718557","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 formation, structure and magnetic properties of Ge substituted Fe2P compounds Ge取代Fe2P化合物的相形成、结构和磁性能
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-03-01 Epub Date: 2025-12-11 DOI: 10.1016/j.solidstatesciences.2025.108183
L.L. Bao , H. Yibole , S. Erdmann , H.İ. Sözen , T. Klüner , F. Guillou
Compounds crystallizing in the Fe2P-type hexagonal structure are attracting interest as functional magnetic materials, including for the giant magnetocaloric effect displayed by Mn-rich (Mn,Fe)2(P,Ge) quaternary compounds. In this work, we systematically investigate the structural and magnetic phase diagrams of ternary compounds Fe∼2P1-xGex (0 ≤ x ≤ 1.0) through both theoretical calculations and experiments, aiming to isolate and clarifying the consequences of Ge for P metalloid substitutions. Ge can substitute P within the hexagonal Fe2P-type structure up to x ≈ 0.175. Beyond this limit, the hexagonal Fe5Ge3 phase forms, limiting the Ge content entering the Fe2P phase and thereby defining the solubility limit. The appearance of secondary phases is associated with a predicted reduced formation energy of the Fe2P-phase upon Ge substitutions. Theoretical calculations indicate that Ge for P substitution stabilizes a higher moment on Fe at the 3f site, leading to an increase in saturation magnetization, which is experimentally confirmed. Within the solubility range, the Curie temperature increases sharply up to ∼550 K as the Ge content rises, while simultaneously inducing a magnetocrystalline anisotropy at room temperature. Powder X-ray diffraction on oriented samples indicates that Fe1.95P1-xGex (0 ≤ x ≤ 0.1) exhibits a c-axis easy magnetic axis.
以fe2p型六方结构结晶的化合物作为功能磁性材料引起了人们的兴趣,其中包括富锰(Mn,Fe)2(P,Ge)季元化合物所表现出的巨磁热效应。在这项工作中,我们通过理论计算和实验系统地研究了三元化合物Fe ~ 2P1-xGex(0≤x≤1.0)的结构和磁相图,旨在分离和阐明Ge对P类金属取代的影响。在六方fe2p型结构中,Ge可以替代P,最高可达x≈0.175。超过这个极限,形成六方Fe5Ge3相,限制了Ge含量进入Fe2P相,从而确定了溶解度极限。二次相的出现与Ge取代后fe2p相形成能的预测降低有关。理论计算表明,取代P的Ge在3f位置稳定了Fe上较高的力矩,导致饱和磁化强度增加,实验证实了这一点。在溶解度范围内,随着锗含量的增加,居里温度急剧升高至~ 550 K,同时在室温下诱导磁晶各向异性。取向样品的粉末x射线衍射表明,Fe1.95P1-xGex(0≤x≤0.1)呈c轴易磁轴。
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引用次数: 0
Optimization of the catalytic activity of FeCoNiCuMn high-entropy alloy dispersed on Cu nanowires for alkaline water splitting 分散在Cu纳米线上的FeCoNiCuMn高熵合金催化碱性水裂解活性的优化
IF 3.3 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-03-01 Epub Date: 2025-12-19 DOI: 10.1016/j.solidstatesciences.2025.108185
Shi-qi Li , Yi-fan Zhang , Chang Yu , Jia-qian Niu , Cai-wen Guo , Xuan Wang , Yue-qin Duan , Xue-wei Wang
Adequate exposure of the active site of the catalyst is for the electrolysis of water. Herein, FeCoNiCuMn high-entropy alloy (HEA) nanoparticles were deposited on the surface of Cu nanowires as an efficient electrocatalyst for alkaline water splitting. Cu nanowires were synthesized on a copper foam (CF) substrate by an electrochemical redox method, and subsequently the FeCoNiCuMn HEA nanoparticles were loaded on the surface of Cu nanowires by an electrodeposition method to form FeCoNiCuMn/Cu/CF electrocatalysts. The performance of the catalyst was well enhanced because of the improved dispersion and the excellent electrical conductivity of Cu nanowires. For the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER), an overpotential of only 200 mV and −173 mV is required to achieve a current density of 100 mA cm−2 in 1.0 M KOH solution, respectively. After the long-cycle tests of 30 h, the overpotential of the HEA catalyst decayed by only 10 mV, showing the excellent stability. Therefore, it is a good direction to optimize the performance of the electrocatalysts for alkaline water splitting in terms of improving the dispersion as well as the electrical conductivity of the catalysts.
充分暴露催化剂的活性部位是为了电解水。本文将FeCoNiCuMn高熵合金(HEA)纳米颗粒沉积在Cu纳米线表面,作为碱水分解的高效电催化剂。采用电化学氧化还原法在泡沫铜(CF)衬底上合成Cu纳米线,然后采用电沉积法将FeCoNiCuMn HEA纳米粒子负载在Cu纳米线表面,形成FeCoNiCuMn/Cu/CF电催化剂。由于铜纳米线的分散性和优异的导电性,催化剂的性能得到了很好的提高。对于析氧反应(OER)和析氢反应(HER),在1.0 M KOH溶液中,过电位仅为200 mV和- 173 mV,电流密度分别为100 mA cm - 2。经过30 h的长周期测试,HEA催化剂的过电位衰减仅为10 mV,表现出优异的稳定性。因此,优化碱性水分解电催化剂的性能,提高催化剂的分散性和电导率是一个很好的方向。
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Solid State Sciences
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