Chemical Physics Impact最新文献

Exploring phytoconstituent for confronting the symptoms of polycystic ovarian syndrome: molecular dynamics simulation, quantum studies, free energy calculations and network analysis approaches 探索对抗多囊卵巢综合征症状的植物成分：分子动力学模拟、量子研究、自由能计算和网络分析方法

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-22 DOI: 10.1016/j.chphi.2024.100787

Pavithra Lakshmi Narayanan, Chitra Vellapandian

Women of the current citizenry are majorly afflicted with gonadal hormonal fluctuations and stress, which play a predominant role in the occurrence and prevalence of PCOS. Synthetic medications under use influence in varietal adverse reactions, hence incorporation of herbs remains a critical part of the therapy. The present study includes selection of phytoconstituents from herbs related to uterine activity and subjection to in silico approach. The constituents were incorporated into a flow of molecular docking, ADMET analysis, toxicity, biological activity prediction, DFT studies, Molecular dynamics, free energy calculations, and network analysis. Three proteins namely Human androgen receptor (2AM9), Human progesterone (1E3K), and Estrogen receptor (1X7R) were selected and used throughout the study. From docking studies, Sarsasapogenin (SAR), β-sitosterol (BES), and Stigmasterol (STI) showed good binding energy interactions with all three proteins, and they also possess ideal drug-likeliness properties with acceptable toxicity profiles. Further analysis by Density functional theory proves they possess considerable intermolecular charge transfer. The insights from Molecular dynamics studies and free energy calculation explain, that Sarsasapogenin (SAR) among the three has strong stability and intermolecular interactions with the findings through network analysis justifying the selection of three proteins. Hence, on the compilation of results, Sarsasapogenin from Asparagus racemosus is determined to be potent and active with all three receptors together that majorly influence in the pathophysiology of the disorder. Further experimental evaluation of SAR in pre-clinical and clinical models would help emphasize the biological activity of the constituent in the management of PCOS.

目前的女性主要受到性腺激素波动和压力的影响，这在多囊卵巢综合症的发生和流行中起着主导作用。目前使用的合成药物会产生各种不良反应，因此，使用草药仍然是治疗的关键部分。本研究选取了与子宫活动有关的草药中的植物成分，并采用了硅学方法。这些成分被纳入分子对接、ADMET 分析、毒性、生物活性预测、DFT 研究、分子动力学、自由能计算和网络分析的流程中。整个研究选择并使用了三种蛋白质，即人类雄激素受体（2AM9）、人类孕酮（1E3K）和雌激素受体（1X7R）。通过对接研究，菝葜皂苷元（SAR）、β-谷甾醇（BES）和豆甾醇（STI）与这三种蛋白质都表现出了良好的结合能相互作用，它们还具有理想的可药性和可接受的毒性特征。密度泛函理论的进一步分析表明，它们具有相当程度的分子间电荷转移。分子动力学研究和自由能计算的结果表明，三种蛋白质中的菝葜皂苷元（SAR）具有很强的稳定性和分子间相互作用，网络分析的结果证明了选择这三种蛋白质的正确性。因此，综合这些结果，可以确定天门冬中的 Sarsasapogenin 对所有三种受体都具有强效和活性，而这三种受体对疾病的病理生理学具有重大影响。在临床前和临床模型中进一步对 SAR 进行实验评估，将有助于强调该成分在治疗多囊卵巢综合症方面的生物活性。

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引用次数: 0

First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries 评估将 FeN2 用作电催化剂以提高锂-S 电池性能的第一性原理研究

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-19 DOI: 10.1016/j.chphi.2024.100785

Liyuan Jiang, Bingqian Wang, Yulin Zhou, Yan Jiang, Zongyao Zhang, Zhengdao Li, Xinxin Zhao, Jianbao Wu

The high energy density, low cost, and environmental sustainability of lithium-sulfur (Li–S) batteries render them highly promising as next-generation energy storage devices. Nevertheless, the commercial advancement of Li–S batteries faces obstacles, including the limited conductivity of sulfur, the shuttle effect of lithium polysulfides (LiPSs), and the suboptimal efficiency of the discharging/charging process. Based on the theoretical calculation of density functional, the potential application of an FeN₂ single-layer as a catalyst in Li–S batteries to overcome the abovementioned problems is studied. The results show that the FeN₂ single-layer molecules have a metal electron structure and soluble LiPSs can effectively coordinate and bond with FeN₂. Improving the overall conductivity and anchoring effect of sulfur can effectively inhibit the shuttle effect caused by LiPSs. It is worth noting that the FeN₂ single-molecule membrane has dual functions, and it has electrocatalytic activity on both the sulfur reduction reaction and the Li₂S decomposition reaction, thus improving the conversion efficiency of the discharging and charging processes. These findings may provide a reference for the development of high-performance Li–S batteries.

锂硫（Li-S）电池具有高能量密度、低成本和环境可持续性等特点，因此很有希望成为下一代储能设备。然而，锂硫电池的商业化发展也面临着一些障碍，包括硫的有限导电性、锂多硫化物（LiPSs）的穿梭效应以及放电/充电过程的次优效率。基于密度泛函理论计算，研究了 FeN2 单层作为催化剂在锂-S 电池中的潜在应用，以克服上述问题。结果表明，FeN2 单层分子具有金属电子结构，可溶性锂离子电池能有效地与 FeN2 配位和结合。提高硫的整体导电性和锚定效果可以有效抑制 LiPSs 引起的穿梭效应。值得注意的是，FeN2 单分子膜具有双重功能，对硫还原反应和 Li2S 分解反应均具有电催化活性，从而提高了放电和充电过程的转化效率。这些发现可为开发高性能锂-S 电池提供参考。

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引用次数: 0

Quantum chemical investigations into the structural and spectroscopic properties of choline chloride-based deep eutectic solvents 氯化胆碱深共晶溶剂结构和光谱特性的量子化学研究

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-15 DOI: 10.1016/j.chphi.2024.100777

M. Ashraful Hasan , Ismail M.M. Rahman , M. Rithoan Hossain , Faisal Islam Chowdhury

The chemical process industries are progressively embracing green technologies and sustainable waste management techniques due to growing environmental concerns and the impact of climate change. Deep eutectic solvents (DESs), formed by combining neutral molecules (e.g., choline chloride, ChCl) with hydrogen bond donors, have emerged as promising eco-friendly solvents with diverse applications in chemical, pharmaceutical, and separation processes. In this context, modern quantum-based research is focused on eutectic mixtures, particularly those formed by ChCl as a hydrogen bond acceptor with various hydrogen bond donors at specific mole ratios. The properties and validity of these DESs are investigated through density functional theory (DFT) analysis of their molecular dynamics simulations. This quantum computational approach offers valuable insights for designing the desired conductive liquids. Furthermore, the density of states analysis allows for studying the electronic structure and quantifying the number of states occupied per unit of energy. The quantum and vibrational properties of experimentally synthesized DESs are simulated using DFT B3LYP/6–31G(d,p). Current research aims to design and understand the properties of eutectic solvents to develop novel, environmentally benign alternatives for the chemical industry.

由于环境问题和气候变化的影响日益严重，化学加工行业正在逐步采用绿色技术和可持续废物管理技术。深共晶溶剂（DES）是由中性分子（如氯化胆碱，ChCl）与氢键供体结合形成的，已成为在化学、制药和分离过程中具有多种应用前景的生态友好型溶剂。在此背景下，现代量子研究的重点是共晶混合物，特别是氯化胆碱作为氢键受体与各种氢键供体以特定摩尔比形成的共晶混合物。通过密度泛函理论（DFT）对分子动力学模拟的分析，研究了这些 DES 的性质和有效性。这种量子计算方法为设计所需的导电液体提供了宝贵的见解。此外，通过密度态分析还可以研究电子结构，量化单位能量所占的态数。利用 DFT B3LYP/6-31G(d,p)模拟了实验合成的 DES 的量子和振动特性。目前的研究旨在设计和了解共晶溶剂的特性，以便为化学工业开发新型、无害环境的替代品。

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引用次数: 0

Ionic liquid (1-Ethyl-3-methylimidazolium tricyanomethanide) incorporated corn starch polymer electrolyte for solar cell and supercapacitor application 用于太阳能电池和超级电容器的离子液体（1-乙基-3-甲基咪唑鎓三氰基甲烷化物）掺入玉米淀粉聚合物电解质

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-14 DOI: 10.1016/j.chphi.2024.100780

Subhrajit Konwar , Sushant Kumar , Ahmad Azmin Mohamad , Amrita Jain , Monika Michalska , Vinay Deep Punetha , M.Z.A. Yahya , Karol Strzałkowski , Diksha Singh , Markus Diantoro , Faisal Islam Chowdhury , Pramod K. Singh

Taking into account energy demand a new highly conducting ionic liquid (IL) c (EmImTCM) mixed corn starch (CS) biopolymer electrolyte is synthesized for dual electrochemical application electric double layer capacitor (EDLC) and the dye-sensitized solar cell (DSSC) application. Electrical, structural, thermal, and optical studies are carried out in detail and presented in this communication. Maximum conducting IL-incorporated biopolymer electrolyte film has been sandwiched between electrodes to develop EDLC and DSSC. The sandwich-structured EDLC delivers a high specific capacitance of 250 F/gram while DSSC shows 1.44 % efficiency at one sun condition.

考虑到能源需求，我们合成了一种新型高导电离子液体（IL）c（EmImTCM）混合玉米淀粉（CS）生物聚合物电解质，用于双电层电容器（EDLC）和染料敏化太阳能电池（DSSC）的双重电化学应用。本文详细介绍了电学、结构、热学和光学研究。在电极之间夹入了导电性最强的 IL 嵌合生物聚合物电解质薄膜，以开发 EDLC 和 DSSC。夹层结构的 EDLC 具有 250 F/gram 的高比电容，而 DSSC 在一太阳光条件下的效率为 1.44%。

引用次数: 0

Na4+x[Sn1-xYxSi3.8P0.2O12]glass-ceramic electrolyte: Structure correlation with Interfacial resistance and electrochemical performance Na4+x[Sn1-xYxSi3.8P0.2O12]玻璃陶瓷电解质：结构与界面电阻和电化学性能的相关性

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-14 DOI: 10.1016/j.chphi.2024.100782

K C Acharyulu Srinivasula , Vamsi Krishna Katta , S. Bharadwaj , BalajiRao Ravuri

This investigation focuses on preparing glass and glass-ceramic Na_4+x[Sn_1-xY_xSi_3.8 P_0.2O₁₂; labeled as GC-NSY_x] electrolytes with different molar percentages (x = 0, 0.2, 0.5, 0.7, and 1.0 mol%). The preparation done using melt quenching and subsequent heat treatments designed to enhance conductivity. The Rhombohedral Na₅YSi₄O₁₂ (ICSD-20271) phase, within the space group R3̅c, emerged as the most stable and effective ion-conducting phase. In particular, the best ion conducting G-NSY_1.0 glass electrolyte (σ_b = 2.88 × 10^–5 S/cm) composition,further improved after heat treating it for 9 hours at its crystallization temperature (T_c) (GC-NSY_1.0-9h; ΔT = 156 °C; σ_b = 4.89 × 10^–4 S/cm) with superior thermal stability. Interestingly, the similarity between E_aτ and E_aσvalues indicates that both conductivity and relaxation mechanisms involve only ionic hopping. A full cell configuration using a NaMnO₂: GC-NSY_1.0-9h electrolyte with a Na–Sn alloy anode in a 7:3 ratio (GC-NSY_1.0-9h electrolyte/anode) exhibited the lowest interfacial resistance of 145 ohms and achieved a specific capacity of 97 mAhg^–1at 0.1C rate. This full cell also displayed excellent stability, irreversible capacity, and Coulombic efficiency (96 %) over 500 cycles which can be attributed to underlying oxidation and reduction reactions occurring during longer term cycling.

这项研究的重点是制备不同摩尔百分比（x = 0、0.2、0.5、0.7 和 1.0 摩尔%）的玻璃和玻璃陶瓷 Na4+x[Sn1-xYxSi3.8 P0.2O12；标记为 GC-NSYx]电解质。制备过程采用熔体淬火和后续热处理，旨在提高导电性。空间群 R3̅c内的斜方体 Na5YSi4O12（ICSD-20271）相成为最稳定、最有效的离子导电相。特别是在结晶温度 (Tc) 下热处理 9 小时后，离子导电性能最佳的 G-NSY1.0 玻璃电解质（σb = 2.88 × 10-5 S/cm）成分得到了进一步改善（GC-NSY1.0-9h；ΔT = 156 ℃；σb = 4.89 × 10-4 S/cm），具有极佳的热稳定性。有趣的是，Eaτ 和 Eaσ 值之间的相似性表明，导电性和弛豫机制都只涉及离子跳跃。使用 NaMnO2 的全电池配置：GC-NSY1.0-9h 电解质与 Na-Sn 合金阳极的比例为 7:3（GC-NSY1.0-9h 电解质/阳极），显示出 145 欧姆的最低界面电阻，并在 0.1C 速率下实现了 97 毫安时-1 的比容量。这种全电池在 500 次循环后还显示出卓越的稳定性、不可逆容量和库仑效率（96%），这可归因于长期循环过程中发生的潜在氧化和还原反应。

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引用次数: 0

Enhancing ionic conductivity, mechanical stability and electrochemical properties simultaneously by integrating POSS-PEG13.3 hybrid nanoparticles into PEO-NaClO4 solid polymer electrolytes 在 PEO-NaClO4 固体聚合物电解质中加入 POSS-PEG13.3 混合纳米粒子，同时提高离子导电性、机械稳定性和电化学性能

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-14 DOI: 10.1016/j.chphi.2024.100778

Anji Reddy Polu , Pramod K. Singh , Aseel A. Kareem , Shufeng Song , Serguei V. Savilov , M.Z.A. Yahya , Markus Diantoro , Firdaus Mohamad Hamzah , S.N.F. Yusuf , Faisal Islam Chowdhury

The increasing global energy demand and environmental concerns necessitate the development of sustainable energy storage solutions. Sodium-ion batteries have emerged as a promising alternative to lithium-ion batteries due to the abundance and low cost of sodium. This study investigates the impact of incorporating hybrid nanoparticles, specifically polyhedral oligomeric silsesquioxane - poly(ethylene glycol) (POSS-PEG_13.3), on the performance of polyethylene oxide (PEO) - sodium perchlorate (NaClO₄) based solid polymer electrolytes (SPEs). The results demonstrate that the incorporation of POSS-PEG_13.3 effectively disrupts the crystallinity of the PEO matrix, as confirmed by X-ray diffraction and differential scanning calorimetry analyses. Consequently, the ionic conductivity of the SPEs increases with increasing POSS-PEG_13.3 content, reaching a maximum of 1.02 × 10^–4 S/cm at 30 °C for the electrolyte containing 40 wt.% of POSS-PEG_13.3. Furthermore, the addition of POSS-PEG_13.3 significantly improves the mechanical properties of the SPEs, enhancing their stability and durability. The ionic transference number (t_ion = 0.988) confirm that ions are the primary charge carriers in these electrolytes. Additionally, linear sweep voltammetry and battery discharge studies indicate a wide electrochemical stability window of 3.32 V, demonstrating the suitability of these SPEs for Na-ion battery applications.

随着全球能源需求的不断增长和对环境的日益关注，有必要开发可持续的能源储存解决方案。钠离子电池由于钠元素丰富且成本低廉，已成为锂离子电池的一种有前途的替代品。本研究探讨了加入混合纳米粒子（特别是多面体低聚硅倍半氧烷-聚乙二醇（POSS-PEG13.3））对基于聚环氧乙烷（PEO）-高氯酸钠（NaClO4）的固体聚合物电解质（SPE）性能的影响。X 射线衍射和差示扫描量热分析证实，POSS-PEG13.3 的加入有效地破坏了 PEO 基体的结晶性。因此，随着 POSS-PEG13.3 含量的增加，固相萃取剂的离子电导率也随之增加，在 30 °C 时，POSS-PEG13.3 含量为 40 wt.% 的电解液的离子电导率最大可达 1.02 × 10-4 S/cm。此外，POSS-PEG13.3 的添加还显著改善了固相萃取剂的机械性能，提高了其稳定性和耐久性。离子转移数（tion = 0.988）证实离子是这些电解质中的主要电荷载体。此外，线性扫描伏安法和电池放电研究表明，电化学稳定性窗口宽达 3.32 V，证明了这些固相萃取物适用于钠离子电池应用。

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引用次数: 0

Dual purpose of graphene decorated with Cu3SnS4 as a counter electrode for dye sensitized solar cells and degradation of tetracycline antibiotics 用 Cu3SnS4 装饰的石墨烯作为染料敏化太阳能电池的对电极和降解四环素类抗生素的双重用途

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-14 DOI: 10.1016/j.chphi.2024.100779

A. Manimozhi , T. Sumathi , Sreeja Saravanan , N. Dhachanamoorthi , M. Saravanakumar , Kaliyamurthy Jayaprakash

This article describes the synthesis of a series of Cu₃SnS₄/graphene composites using a simple one-pot solvothermal technique. XRD, SEM, TEM, Raman, UV–visible absorption, PL, and N₂ adsorption-desorption isotherms characterised sample structure, morphology, optical characteristics, and porosity. XRD and TEM examinations show that Cu₃SnS₄ has a tetragonal crsyalline structure with spherical nanoparticles of 30–35 nm equally distributed over graphene sheets.. The band gap was determined to be 3.35, 3.12, 2.92, and 2.63 eV for Cu₃SnS₄, CSSG1, CSSG2, and CSSG5 CEs, respectively. CSSG5 CEs exhibits strong SSA (117.5 m²/g and 36.4 nm) and PS, which are about 2.2 times higher than those of pure Cu₃SnS₄ (52.3 m²/g and 13.4 nm). As a result, the DSSC equipped with Cu₃SnS₄/graphene (50 mg) nanocomposite CE achieved a power conversion efficiency (PCE) of 10.21 %, which was higher than that of using Cu₃SnS₄ nanoparticles (4.22 %) and comparable to the 5.91 % obtained with pure Pt CE as a reference. The nanohybrid structure of catalyst-active Cu₃SnS₄ nanoparticles established on electrically conducting 2D graphene sheets provides fast ion diffusion pathways, a large accessible surface area, and superb chemical and thermal stability, improving the electrode's performance. This research offers an alternative CE in non-Pt system materials and a better solution in other fields. Moreover, the CSSG5 sample showed high degradation percentage (95 %), rate constant (0.5612 min^-1) and long-term stability towards tetracycline (TC) under visible light irradiation.

本文介绍了利用简单的一锅溶热技术合成一系列 Cu3SnS4/ 石墨烯复合材料的过程。XRD、SEM、TEM、拉曼、紫外-可见吸收、PL 和 N2 吸附-解吸等温线表征了样品的结构、形态、光学特性和孔隙率。XRD 和 TEM 检验表明，Cu3SnS4 具有四方菱形结构，石墨烯片上平均分布着 30-35 nm 的球形纳米颗粒。经测定，Cu3SnS4、CSSG1、CSSG2 和 CSSG5 CE 的带隙分别为 3.35、3.12、2.92 和 2.63 eV。CSSG5 CEs 表现出较强的 SSA（117.5 m2/g 和 36.4 nm）和 PS，是纯 Cu3SnS4 的 2.2 倍（52.3 m2/g 和 13.4 nm）。因此，装有 Cu3SnS4/ 石墨烯（50 毫克）纳米复合 CE 的 DSSC 实现了 10.21 % 的功率转换效率（PCE），高于使用 Cu3SnS4 纳米粒子的功率转换效率（4.22 %），与作为参考的纯 Pt CE 的功率转换效率（5.91 %）相当。建立在导电二维石墨烯片上的催化剂活性 Cu3SnS4 纳米粒子的纳米杂化结构提供了快速的离子扩散途径、较大的可触及表面积以及极佳的化学和热稳定性，从而提高了电极的性能。这项研究为非铂体系材料提供了一种替代的 CE，也为其他领域提供了更好的解决方案。此外，在可见光照射下，CSSG5 样品对四环素（TC）具有较高的降解率（95%）、速率常数（0.5612 min-1）和长期稳定性。

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引用次数: 0

Enhanced photocatalytic degradation of LaMnO3/rGO nanocomposites under the irradiation of solar spectrum for methylene blue 太阳光谱照射下 LaMnO3/rGO 纳米复合材料对亚甲基蓝的光催化降解能力增强

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-14 DOI: 10.1016/j.chphi.2024.100775

Vaishali Misra , Manisha Yadav , Deepak Kumar , Jehova Jire L. Hmar , Vishal Singh , Sanjeev Kumar Sharma

This study presents the synthesis of pristine LaMnO₃ (LMO) perovskite nanoparticles (NPs) and LMO/rGO nanocomposites (NCs) incorporating 5, 10, and 20 wt.% of reduced graphene oxide (rGO) through an ultrasonicated sol-gel method. The structural, morphological, and optical properties were determined from X-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR), and UV-Vis spectroscopy. The microstructure and crystallite size of NCs were observed as hexagonal perovskite structures in the 23.4 - 20.1 nm range. The specific surface area of LMO NPs and LMO/rGO NCs were observed to be 6.63 m²/g and 21.39 m²/g, respectively. The photocatalytic activity of NCs was estimated to be responsible for methylene blue (MB) degradation under sunlight irradiation. The LMO/rGO10 NC showed the highest photocatalytic degradation with a degradation rate of 0.00927 min^-1 and the highest stability due to increased catalytic active sites. The LMO/rGO NCs hold the potential for the photocatalytic degradation of discharged dyes from textile industries under natural sunlight irradiation.

本研究采用超声溶胶-凝胶法合成了原始的 LaMnO3（LMO）透晶纳米颗粒（NPs）和含有 5、10 和 20 wt.% 还原型氧化石墨烯（rGO）的 LMO/rGO 纳米复合材料（NCs）。通过 X 射线衍射 (XRD)、扫描电子显微镜 (SEM)、拉曼光谱、傅立叶变换红外光谱 (FTIR) 和紫外可见光谱测定了其结构、形态和光学特性。经观察，NCs 的微观结构和晶粒大小为 23.4 - 20.1 nm 范围内的六方包晶结构。LMO NPs 和 LMO/rGO NCs 的比表面积分别为 6.63 m²/g 和 21.39 m²/g。据估计，在阳光照射下，NCs 的光催化活性可促进亚甲基蓝（MB）的降解。LMO/rGO10 NC 显示出最高的光催化降解能力，降解率为 0.00927 min-1，并且由于增加了催化活性位点而具有最高的稳定性。LMO/rGO NCs 具有在自然阳光照射下光催化降解纺织工业排放染料的潜力。

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引用次数: 0

Effect of ordering of B’ site atom on the dynamical lattice properties of sustainable Sr2B′WO6 (B’= Co, Ni) double Perovskite B'位点原子有序化对可持续 Sr2B′WO6（B'= Co、Ni）双过氧化物动态晶格特性的影响

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-13 DOI: 10.1016/j.chphi.2024.100776

Neetu Malik , Ruby Jindal , Archana Tripathi , Neeraj Kumari

The wavenumbers of Raman and infrared spectra for environment friendly double perovskite Sr₂B′WO₆ (B’= Co, Ni) of I4/m phase (No.-87) has been analyzed using Wilson's GF matrix method. Theoretical assignments for the Raman and infrared wavenumbers for Sr₂CoWO₆ and Sr₂NiWO₆ compounds have been reported for the very first time. As far as we know, no theoretical assignments have been made for the infrared frequencies of Sr₂CoWO₆ and Sr₂NiWO₆ compounds in the I4/m phase. Both compounds are Lead-free oxide double perovskites which are emerging as a sustainable alternative to lead-based versions, offering similar electronic, optical, and magnetic properties without the associated environmental and health risks. A robust correlation with the B’ site has been identified across a range of frequencies, providing insights into the structural details of the examined compounds. The force constants related to the B’-site atom exhibit a consistent trend and reveal variations in values with changes in atomic orbitals. Moreover, frequencies influenced primarily by the B’ atoms display distinct characteristics with the variation of atomic number, emphasizing the considerable effect of the B’ atom's size on vibrational properties. The frequencies determined in this research align well with experimentally observed frequencies. Additionally, an exploration of potential energy distributions (PED) delves into the influence of interatomic forces on the computed Raman and infrared phonon modes for these materials.

利用威尔逊 GF 矩阵法分析了 I4/m 相（No.-87）环保型双包晶 Sr2B′WO6（B'= Co、Ni）的拉曼光谱和红外光谱的波长。首次报告了 Sr2CoWO6 和 Sr2NiWO6 化合物的拉曼和红外波长的理论分配。据我们所知，还没有人对处于 I4/m 相的 Sr2CoWO6 和 Sr2NiWO6 化合物的红外频率进行过理论分配。这两种化合物都是无铅氧化物双包晶石，正在成为铅基化合物的可持续替代品，具有类似的电子、光学和磁学特性，但没有相关的环境和健康风险。在一定频率范围内确定了与 B'位点的稳健相关性，从而深入了解了所研究化合物的结构细节。与 B'位点原子相关的力常量呈现出一致的趋势，并揭示出其值随原子轨道变化而变化。此外，主要受 B'原子影响的频率随着原子序数的变化而显示出不同的特征，这突出了 B'原子的大小对振动特性的重要影响。这项研究确定的频率与实验观察到的频率非常吻合。此外，对势能分布（PED）的探索深入研究了原子间作用力对这些材料拉曼和红外声子模式计算结果的影响。

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引用次数: 0

Current Trends and Future Perspectives on ZnO-Based Materials for Robust and Stable Solar Fuel (H2) Generation 氧化锌基材料用于生成稳定可靠的太阳能燃料 (H2) 的当前趋势和未来展望

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-11-12 DOI: 10.1016/j.chphi.2024.100774

Mam Ishaku Dagareh , Hafeez Yusuf Hafeez , J. Mohammed , Adamu David Gaima Kafadi , Abdussalam Balarabe Suleiman , Chifu Ebenezer Ndikilar

Zinc oxide (ZnO) has been utilized for photocatalytic water splitting due to its excellent performance, low cost, non-toxicity, thermal stability, and chemical stability. However, despite these remarkable properties, ZnO has significant drawbacks, such as photocorrosion and an inability to utilize visible light due to its wide band gap of 3.3-3.4 eV. Structurally, ZnO exists in three different forms: rocksalt, cubic blende, and hexagonal wurtzite. It has been reported that the wurtzite structure produces more H₂ compared to its counterparts. Herein, we discuss several techniques for synthesizing zinc oxide and how incorporating zinc oxide nanoparticles with metal oxides, sulfides, and other materials can enhance its performance in the visible light region. Recently, integrating ZnO with TiO₂ –Ag using an S-scheme heterostructure boosted the H₂ activity rate to approximately 60.0 mmol/g/h, which is about 166 times superior to pristine ZnO. This improvement is attributed to the enhanced light absorption and charge transfer facilitated by Ag doping. This review examines ZnO-based photocatalytic H₂ generation via water splitting with different modification strategies and explores future outlooks for improving performance of ZnO.

氧化锌（ZnO）具有性能优异、成本低廉、无毒、热稳定性和化学稳定性等特点，已被用于光催化水分离。然而，尽管氧化锌具有这些显著的特性，但它也有一些明显的缺点，如光腐蚀以及因其 3.3-3.4 eV 的宽带隙而无法利用可见光。从结构上看，氧化锌有三种不同的形态：岩盐状、立方混合状和六方涡晶状。据报道，与其他同类结构相比，钨辉石结构能产生更多的 H2。在此，我们将讨论几种合成氧化锌的技术，以及如何将氧化锌纳米颗粒与金属氧化物、硫化物和其他材料结合，以提高其在可见光区域的性能。最近，利用 S 型异质结构将氧化锌与 TiO2 -Ag 整合在一起，将 H2 活性率提高到约 60.0 mmol/g/h，是原始氧化锌的 166 倍。这一改进归功于掺杂银后增强的光吸收和电荷转移。本综述探讨了不同修饰策略下基于氧化锌的光催化水分离产生 H2 的情况，并探讨了提高氧化锌性能的未来前景。

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