Journal of Molecular Structure最新文献_第3页

Ionic liquid-catalyzed, microwave-assisted green synthesis of novel Coumarin-Schiff bases: Characterization, molecular docking, biological and DFT studies 离子液体催化，微波辅助的新型香豆素-希夫碱绿色合成：表征，分子对接，生物学和DFT研究

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-25 DOI: 10.1016/j.molstruc.2024.140853

Sunita Kurahatti , Athmanand Anchi , Manohar R. Rathod , Geeta M. Pawashe , Rajesh G. Kalkhambkar , Mahaveer D. Kurkuri

A microwave assisted green protocol for the synthesis of coumarin-linked novel Schiff base compounds (CSB-I and CSB-II) were demonstrated by employing [TMG][OAc] ionic liquid (IL) as dual catalyst and solvent. The resulted compounds were characterized by several spectroscopic techniques such as FT-IR, ¹H NMR, ¹³C NMR and GC–MS. The efficiency of the ionic liquid employed is evaluated by recycle and reuse of the same for number of cycles (upto 5). The HOMO and LUMO energy levels for each Schiff base were meticulously calculated using Density Functional Theory (DFT). The electrophilic and nucleophilic sites were identified by Molecular Electrostatic Potential (MESP) 3D plots, based on DFT computational analysis. Further, Global Chemical Reactivity Descriptor (GCRD) parameters including chemical potential (μ), chemical hardness (ղ), softness (S), electrophilicity index (ω) and electronegativity (χ) were also evaluated with precision. The molecular docking studies were also performed to evaluate the behavior of binding interaction of new Schiff bases (CSB-I and CSB-II) with mevalonate-5-diphosphatedecarboxylase (PDB ID: 1FI4) and human lanosterol 14-alpha-demethylase, CYP51 (PDB ID: 3LD6) proteins. The outcome of this study reveals that CSB-I exhibited strong binding to both the proteins as compared to CSB-II. The antibacterial study revealed that CSB-I was highly effective against both Gram-positive and Gram-negative bacteria, while CSB-II showed moderate activity. In antifungal studies, both the compounds showed excellent activity profiles against yeast fungi, while both had only moderate effects on filamentous fungi.

采用[TMG][OAc]离子液体（IL）作为双催化剂和溶剂，研究了微波辅助合成香豆素连接的新型希夫碱化合物CSB-I和CSB-II的绿色方案。用FT-IR、1H NMR、13C NMR和GC-MS等光谱技术对所得化合物进行了表征。所使用的离子液体的效率是通过循环次数（最多5次）的回收和再利用来评估的。每个希夫碱的HOMO和LUMO能级是使用密度泛函理论（DFT）精心计算的。基于DFT计算分析，通过分子静电势（MESP）三维图确定亲电和亲核位点。此外，还对全球化学反应描述符（GCRD）参数包括化学势（μ）、化学硬度（）、柔软度(S)、亲电性指数（ω）和电负性（χ）进行了精确评价。分子对接研究还评估了新的Schiff碱基（CSB-I和CSB-II）与甲羟戊酸-5-二磷酸脱羧酶（PDB ID: 1FI4）和人羊毛甾醇14- α -去甲基化酶CYP51 （PDB ID: 3LD6）蛋白的结合相互作用行为。这项研究的结果表明，与CSB-II相比，CSB-I与这两种蛋白都表现出很强的结合。抗菌研究表明，csb - 1对革兰氏阳性菌和革兰氏阴性菌均有较高的抑菌活性，而csb - 2对革兰氏阴性菌均有中等抑菌活性。在抗真菌研究中，这两种化合物都显示出对酵母菌的良好活性，而对丝状真菌的作用都是中等的。

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引用次数: 0

Synthesis, structure, thermal, spectroscopic and theoretical investigations on novel nonlinear metal-organic hexa-aqua magnesium creatinium sulphate single crystal 新型非线性金属-有机六水硫酸镁单晶的合成、结构、热、光谱和理论研究

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-25 DOI: 10.1016/j.molstruc.2024.140887

Y.K. Pratheesha Mol , S. Vinu , S. Keerthi Gopakumar , S. Sindhusha , R. Sheela Christy , G. Vinitha

A novel Hexa-aqua magnesium creatinium sulphate (HMCS) material was synthesized and grown using slow evaporation method and the crystal is monoclinic with centrosymmetric space group P21/n. Optimized molecular geometry inferred that the overall structure of HMCS comprises a hydrogen bonded network. The optical activity of the grown crystal has been examined by using UV–visible spectral analysis. The most abundant O⋯H interaction (49.5 %) in HMCS influences the stabilization of the packing in the crystal structure. The HOMO LUMO plot was used to determine the molecule's chemical potential, electro-negativity, and chemical hardness. The emission behaviour of HMCS single crystal has been examined by using fluorescence spectral analysis. Thermal stability of the synthesized single crystal was analysed by using TG/DTA analysis. Thirdorder nonlinear optical (NLO) behaviour of HMCS compound was illuminated by the Z-scan method.

采用慢蒸发法制备了一种新型六水硫酸镁（HMCS）材料，该材料为单斜晶，具有中心对称空间群P21/n。优化后的分子几何结构表明，HMCS的整体结构由一个氢键网络构成。用紫外-可见光谱法测定了晶体的光学活性。HMCS中最丰富的O⋯H相互作用（49.5%）影响晶体结构中填料的稳定性。HOMO LUMO图用于测定分子的化学势、电负性和化学硬度。用荧光光谱分析方法研究了HMCS单晶的发射行为。采用热重分析(TG) /差热分析（DTA）分析了合成单晶的热稳定性。用z -扫描方法研究了HMCS化合物的三阶非线性光学行为。

引用次数: 0

Synthesis of magnetic Fe3O4@g-C3N4–SO3H composite and its application for the synthesis of α-amido alkyl-β-naphthols 磁性Fe3O4@g-C3N4 -SO3H复合物的合成及其在α-氨基烷基-β-萘酚合成中的应用

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-25 DOI: 10.1016/j.molstruc.2024.140888

Dominic S. Dias , Anita S. Tilve , Rajendra N. Shirsat , S.G. Tilve

Magnetically separable g-C₃N₄ composite functionalized with SO₃H groups (Fe₃O₄@g-C₃N₄–SO₃H) was synthesized by polymerizing melamine on commercial nano Fe₃O₄ to prepare magnetic g-C₃N₄ followed by sulfonation. Catalytic activity of this composite was checked for the synthesis of fifteen α-amido alkyl-β-naphthols under solvent free conditions. The prepared catalyst exhibited excellent activity with an appreciable yield (60–93 %) in a short duration of time (15–240 min). The catalyst was active towards wide range of aromatic, heterocyclic as well as aliphatic aldehydes. The catalyst was recovered using an external magnetic field and reused for four consecutive cycles without any appreciable loss in its catalytic activity. Physical structure of the composite was studied by SEM and TEM analysis and the crystal structure by powder XRD. Surface area and porosity were determined using nitrogen adsorption-desorption via BET analysis. Elemental composition was determined by SEM-EDS and CHNS analysis. Acidity was measured using an ammonia temperature programme desorption technique and pH determination by back titration. Functional groups were studied by FTIR and thermal stability by TGA-DTA.

采用三聚氰胺在工业纳米Fe3O4上聚合制备磁性g-C3N4并磺化，合成了SO3H官能团可磁性分离的g-C3N4复合材料（Fe3O4@g-C3N4 -SO3H）。在无溶剂条件下考察了该复合材料合成15个α-氨基烷基-β-萘酚的催化活性。所制备的催化剂表现出优异的活性，在短时间（15-240 min）内的产率（60 - 93%）可观。该催化剂对芳香族、杂环和脂肪族醛具有广泛的催化活性。使用外磁场回收催化剂，并连续重复使用四次，其催化活性没有明显损失。采用SEM和TEM分析了复合材料的物理结构，并用粉末XRD分析了复合材料的晶体结构。采用BET法测定氮的吸附-脱附比表面积和孔隙率。元素组成通过SEM-EDS和CHNS分析测定。酸度用氨温程序解吸法测定，pH值用反滴定法测定。用红外光谱（FTIR）和热稳定性分析（TGA-DTA）研究了官能团。

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引用次数: 0

Highly efficient arsenate removal using novel La-GO/B granules: Performance evaluation and mechanistic exploration in simulated real water system 新型La-GO/B颗粒高效去除砷酸盐：在模拟真实水系统中的性能评价与机理探索

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140900

Lakshmi Prasanna Lingamdinne, Segyeong Kim, Janardhan Reddy Koduru, Yoon-Young Chang

This study addresses the primary challenge in arsenate [As(V)] remediation: developing an adsorbent that offers abundant active sites, high affinity, and capacity for As(V) removal while ensuring contaminant levels remain within safe limits. It introduces lanthanum oxide-modified graphene oxide/bentonite (La-GO/B) granules, synthesized in a porous sodium alginate matrix, which exhibit efficient As(V) removal. The granules maintain consistent performance across a pH range of 3–6 and are unaffected by competing ions, demonstrating robustness in complex water environments. With a Langmuir adsorption capacity of 138.45 mg/g at pH 6.0, they retain substantial capacity after five adsorption-desorption cycles. X-ray photoelectron spectroscopy and experimental analysis confirm inner-sphere complexation between As(V) and lanthanum as the main adsorption mechanism. The granules release no detectable lanthanum or by-products, ensuring safety and stability. In fixed-bed column tests, they treat up to 3,800 bed volumes of water, maintaining arsenate concentrations below WHO permissible limits, establishing La-GO/B granules as a promising arsenate adsorbent for water treatment applications.

本研究解决了砷酸盐[As(V)]修复的主要挑战：开发一种吸附剂，该吸附剂提供丰富的活性位点，高亲和力和去除As(V)的能力，同时确保污染物水平保持在安全范围内。它引入了氧化镧修饰的氧化石墨烯/膨润土（La-GO/B）颗粒，在多孔海藻酸钠基质中合成，具有高效的As(V)去除效果。颗粒在3-6的pH范围内保持一致的性能，并且不受竞争离子的影响，在复杂的水环境中表现出坚固性。在pH 6.0时，其Langmuir吸附容量为138.45 mg/g，经过5次吸附-解吸循环后仍能保持较大的吸附容量。x射线光电子能谱和实验分析证实As(V)与镧的球内络合是主要吸附机理。颗粒不释放可检测的镧或副产品，确保安全性和稳定性。在固定床柱试验中，它们处理多达3,800床体积的水，将砷酸盐浓度保持在世卫组织允许的限度以下，确定了La-GO/B颗粒作为水处理应用中有前途的砷酸盐吸附剂。

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引用次数: 0

Synthesis, spectroscopical and DFT studies on third order NLO crystal: Sodium bis(malonato)borate monohydrate (SBMBM) 三阶硼酸钠晶体的合成、光谱和DFT研究

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140886

R. Selvi , G. Gokila , G. Vinitha , R.S. Sundararajan

The single crystal of sodium bis(malonato)borate monohydrate (SBMBM) was grown using the Slow Evaporation Solution Technique(SEST). To analyze the crystal lattice parameters of the grown SBMBM crystal, Single Crystal X-Ray Diffraction analysis were used. The results shows that the crystal belongs to Triclinic crystal system with space group P2₁/n with lattice parameters A = 7.9058 (4) Å, B = 8.2979 (5) Å, and C = 14.6473 (9) Å, where α = 90°, β = 101.565 (2)°, and γ = 90° The theoretical calculation utilizing HF/LANL2DZ and the experimental results agree rather well. The molecular optimized geometry, FT-IR, and the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated using the HF/LANL2DZ basis set. The several functional groups in the SBMBM crystal are investigated by FT-IR spectrum. Studies of UV–visible NIR transmittance indicate that the crystal has a high transmittance throughout the whole visible spectrum. Using the Z-scan technique, third-order nonlinear optical (NLO) property of SBMBM crystal is analysed, and the linear and nonlinear refractive index are computed. χ³ = 4.49 × 10⁻⁶esu is the third-order nonlinear optical susceptibility.

采用慢蒸发法制备了一水硼酸钠单晶（SBMBM）。为了分析生长的SBMBM晶体的晶格参数，采用单晶x射线衍射分析。结果表明，该晶体属于空间群为P21/n的三斜晶系，晶格参数A = 7.9058 (4) Å， B = 8.2979 (5) Å， C = 14.6473 (9) Å，其中α = 90°，β = 101.565(2)°，γ = 90°。利用HF/LANL2DZ的理论计算与实验结果吻合较好。利用HF/LANL2DZ基集计算了分子的优化几何形状、FT-IR以及最高已占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）之间的能隙。利用傅里叶红外光谱研究了SBMBM晶体中的几个官能团。紫外-可见近红外光谱透射率的研究表明，该晶体在整个可见光谱中具有较高的透射率。利用z扫描技术分析了SBMBM晶体的三阶非线性光学特性，计算了其线性折射率和非线性折射率。χ3 = 4.49 × 10−6esu为三阶非线性光学磁化率。

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引用次数: 0

A comprehensive exploration of the structural, vibrational, optical, and thermal properties of 2, 4, 6-triamino-1, 3, 5-triazinium perchlorate monohydrate layered hybrid ionic material 2,4,6 -三氨基- 1,3,5 -高氯酸三嗪一水合物层状杂化离子材料的结构、振动、光学和热性能的综合探索

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140903

Mourad Latoui , Hakima Chenafa AitYoucef , Fatiha Benghanem , Lotfi Boudjema , Riadh Bourzami

New single-crystal hybrid material: 2,4,6-triamino-1,3,5-triazinium perchlorate monohydrate was synthesized and comprehensively characterized. Its structure was affined by single-crystal XRD, revealing P₁⁻ triclinic system, cell parameters a = 5.6698(4), b = 7.5566(6), c = 11.9230(9)Å, β = 94.527(3) and filling rate Z = 2. The supramolecular 3D-network was investigated, attributing a layered structure like along z-direction, formed by bi-organic by bi-inorganic supramolecular layers. The Hirshfeld surface analysis was employed to examine the intermolecular interactions, identifying O∙∙∙H/H∙∙∙O and N∙∙∙H/H∙∙∙N contacts as the most prominent, each contributing 66.1 % to the overall interaction profile. The material exhibits transparency in the near-UV and visible regions. The FT-IR spectroscopy was used to analyze vibrational modes, while the TGA/DTG analysis indicates a multi-stage decomposition process, with thermal stability up to 315 °C.

合成了一种新的单晶杂化材料：2,4,6-三氨基-1,3,5-高氯酸三嗪一水合物，并对其进行了综合表征。通过单晶XRD对其结构进行仿射，得到P1−三斜晶系，晶胞参数a = 5.6698(4), b = 7.5566(6), c = 11.9230(9)Å， β = 94.527(3)，填充率Z = 2。超分子三维网络由双有机和双无机超分子层组成，呈z向层状结构。采用Hirshfeld表面分析来检查分子间的相互作用，确定O∙∙H/H∙∙O和N∙H/H∙∙N接触最为突出，各占总体相互作用概况的66.1%。该材料在近紫外区和可见光区表现出透明。FT-IR光谱分析了其振动模式，而TGA/DTG分析表明其为多阶段分解过程，热稳定性高达315℃。

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引用次数: 0

Pyridinedicarboxylate appended yttrium-organic framework for effective iodine capture and dye adsorption 吡啶二羧酸盐附加钇有机骨架，用于有效的碘捕获和染料吸附

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140899

Younes S.A. Ghanem , M. Zeeshan , M. Shahid , Khalil M.A. Qasem , Mansour A.S. Salem , M.T.A. Qashqoosh

The effective capture of iodine, a byproduct of nuclear fission, is paramount for environmental safety. This study introduces a novel metal-organic framework (MOF), [Y₂(pdc)₄(Me₂NH₂)₂]_n, YS-2, synthesized through a solvothermal reaction involving yttrium metal ions and 2,5-pyridine dicarboxylic acid. The MOF is characterized by its unique scu-3,6-I41/amd and dia; 4/6/c1; sqc6 topology and orthorhombic crystal system. YS-2 exhibits remarkable iodine adsorption capabilities in both vapor and solution phases, measuring 289.53 and 660 mg/g, respectively. Its structural features, including the presence of aromatic rings containing heteroatoms, contribute to its superior performance in capturing iodine. Furthermore, YS-2 demonstrates a remarkable ability to remove dye pollutants, such as methylene blue, from aqueous solutions. This research highlights the potential of YS-2 as a promising material for addressing environmental challenges associated with iodine contamination and water pollution. The better adsorption properties of YS-2 provide insights into its potential applications in environmental remediation.

碘是核裂变的副产品，有效捕获碘对环境安全至关重要。本文介绍了一种新型金属有机骨架（MOF）， [Y2(pdc)4(Me2NH2)2]n, YS-2，由金属钇离子和2,5-吡啶二羧酸溶剂热反应合成。MOF的特点是具有独特的cu-3,6- i41 /amd和dia；4/6 / c1;Sqc6拓扑结构与正交晶系。YS-2在气相和溶液中均表现出良好的碘吸附能力，吸附量分别为289.53和660 mg/g。它的结构特点，包括含有杂原子的芳香环的存在，有助于其在捕获碘方面的优越性能。此外，YS-2还显示出从水溶液中去除染料污染物（如亚甲基蓝）的卓越能力。这项研究强调了YS-2作为解决与碘污染和水污染相关的环境挑战的有前途的材料的潜力。YS-2良好的吸附性能为其在环境修复中的潜在应用提供了新的思路。

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引用次数: 0

Broadband near-infrared emission of Cr3+ doped Zn7Sb2O12 phosphors for night vision imaging system sources 宽带近红外发射的Cr3+掺杂Zn7Sb2O12荧光粉用于夜视成像系统的光源

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140827

Feifeng Huang, Yuqing Yan, Guanyu Zhu, Yi Zhang, Zhexuan Gao, Mingwei Fu, Ying Tian, Degang Deng, Shiqing Xu

Near-infrared phosphor-converted light-emitting diodes (NIR pc-LEDs) are highly promising for various applications, including food analysis, night vision, and biological detection. In this work, we report a Cr³⁺-doped Zn₇Sb₂O₁₂ phosphor, which was prepared through a high-temperature solid-phase method. Under excitation at 400 nm, the phosphor reveals an emission spectrum that extends from 700 to 1400 nm, peaking at 950 nm with a full width at half maximum (FWHM) of 179 nm. In addition, the internal quantum efficiency (IQE) of the Zn₇Sb₂O₁₂: 0.01Cr³⁺ phosphor is recorded at 33.13%. When encapsulated in pc-LEDs, the phosphor achieves a near-infrared (NIR) output power of 18.90 mW at 160 mA, along with a photoelectric conversion efficiency (PCE) of 15.45% at 20 mA. The developed pc-LED shows promise in non-destructive testing and night vision technologies.

近红外磷光转换发光二极管（NIR pc- led）在食品分析、夜视和生物检测等领域有着广阔的应用前景。在这项工作中，我们报道了一种Cr3+掺杂的Zn7Sb2O12荧光粉，通过高温固相法制备。在400 nm激发下，荧光粉的发射光谱从700 nm延伸到1400 nm，在950 nm处达到峰值，半峰宽为179 nm。此外，Zn7Sb2O12: 0.01Cr3+荧光粉的内量子效率（IQE）为33.13%。当封装在pc- led中时，该荧光粉在160 mA时的近红外输出功率为18.90 mW，在20 mA时的光电转换效率（PCE）为15.45%。开发的pc-LED显示出在无损检测和夜视技术方面的前景。

引用次数: 0

Exploring the influence of emissive centers in mono and dinuclear europium(III) complexes for advance lighting applications: Synthesis, characterization and computational modelling 探索单核和双核铕（III）配合物中发射中心对先进照明应用的影响：合成、表征和计算模型

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140841

Vandana Aggarwal , Devender Singh , Shri Bhagwan , Raman Kumar Saini , Komal Jakhar , Rajender Singh Malik , Parvin Kumar , Jayant Sindhu

The combination of 4,4,4-trifluoro-1-phenyl-1,3-butanedione (TFPB) and pyrazine (pyz) with Eu³⁺ ions results in the formation of two distinct types of complexes, characterized by general formulae [Eu(TFPB)₃(L)₂] (here, L is either H₂O or pyrazine) and [(Eu(TFPB)₃)₂pyz]. The impact of surrounding environment on the photophysical properties of synthesized complexes was thoroughly examined. Photoluminescence (PL) analysis revealed the dominance of electric dipole (ED) transition (⁵D₀→⁷F₂) in these complexes. Theoretical calculations via Judd-Ofelt analysis were also performed. These complexes exhibit visible luminescence in both solid and solvated forms. Notably, the luminescence intensity of prepared dinuclear complex is found to be manifolds greater than its mononuclear analogues, affirming the contribution of both metal centers towards emission intensity. Furthermore, the absence of ligand centered emission in prepared complexes suggests the effective energy transfer from coordinated moieties to metal center. CIE color coordinates of prepared Eu(III) complexes, in both solid and solution media, exhibited intense red emission. DFT calculations were conducted to elucidate the distribution of electronic density in synthesized complexes. Additionally, a comprehensive analysis of these complexes, including IR, UV, NMR, thermogravimetry and cyclic voltammetry was conducted.

4,4,4-三氟-1-苯基-1,3-丁二酮（TFPB）和吡嗪（pyz）与Eu3+离子结合形成两种不同类型的配合物，其特征为通式[Eu(TFPB)3(L)2]（这里，L为H2O或吡嗪）和[(Eu(TFPB)3)2pyz]。研究了周围环境对合成配合物光物理性质的影响。光致发光（PL）分析表明，这些配合物以电偶极子（ED）跃迁（5D0→7F2）为主。通过Judd-Ofelt分析进行理论计算。这些配合物在固体和溶剂化形式下都表现出可见的发光。值得注意的是，制备的双核配合物的发光强度比其单核类似物的发光强度大，证实了两个金属中心对发射强度的贡献。此外，所制备的配合物中没有配体中心发射，表明能量从配位部分有效地转移到金属中心。制备的Eu（III）配合物在固体和溶液介质中的CIE色坐标均表现出强烈的红色发射。通过DFT计算来阐明合成配合物中电子密度的分布。此外，对这些配合物进行了红外、紫外、核磁共振、热重和循环伏安等综合分析。

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引用次数: 0

Highly enhanced electro-catalytic behavior of an amide functionalized Cu(II) coordination polymer on OER at large current densities 大电流密度下酰胺功能化Cu（II）配位聚合物在OER上的高增强电催化行为

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2024-11-24 DOI: 10.1016/j.molstruc.2024.140852

Sheereen Afaq , Faheem Ashiq , Waseem Shoukat , Wasif Mehmood Ahmed Malik , Muhammad Ismail , Abdul Ghafoor , Zohaib Ashraf , Muhammad Sajjad , Francis Verpoort , Adeel Hussain Chughtai

Extensive utilization of fossil fuels has led to their swift exhaustion, causing an escalating energy dilemma and significant environmental apprehensions. This situation has spurred advancement of sustainable energy conversion systems. Electrochemical water splitting is viewed as a capable method for generating hydrogen and oxygen intended for diverse electrochemical energy apparatus. A proficient, multifunctional electro-catalyst capable of facilitating both OERs) and HERs is of paramount importance. In this work, we report Cu-MOF electro-catalyst synthesized via the solvothermal route engaging OER activity using nickel foam (NF) in a 1 M KOH solution. Several analytical techniques were used to investigate the electro-catalysts BET, PXRD, FTIR and oxidation states. The water-splitting evaluation of the LOCOM-1 demonstrated exceptional oxygen activity concerning OER (oxygen evolution reaction), showcasing to extent a current density of 10 mAcm⁻² a reduced of 286 mV over potential. Additionally, it exhibited a diminished onset potential of 1.37 V attributable towards a decreased Tafel slope of 44.50 mVdec⁻¹, and a proton couple electron transfer (PCET) channel that is stable over an extended period of time (1000 cycles of cyclic voltammetry and 40 h of chronoamperometry). Therefore, this current endeavour might offer a new prospect or pathway for exploring the OER (Oxygen Evolution Reaction).

化石燃料的广泛利用导致其迅速枯竭，造成日益严重的能源困境和严重的环境担忧。这种情况促使了可持续能源转换系统的发展。电化学水分解被认为是一种产生氢气和氧气的可行方法，适用于各种电化学能源装置。一个熟练的，多功能的电催化剂能够促进OERs和HERs是至关重要的。在这项工作中，我们报道了在1 M KOH溶液中使用泡沫镍（NF）通过溶剂热途径合成了具有OER活性的Cu-MOF电催化剂。采用多种分析技术对电催化剂的BET、PXRD、FTIR和氧化态进行了表征。对locom1的水分解评价表明，在OER（析氧反应）方面具有优异的氧活性，在一定程度上显示出10 mAcm−2的电流密度降低了286 mV的过电位。此外，由于Tafel斜率降低了44.50 mVdec−1，它的起始电位降低了1.37 V，并且质子对电子转移（PCET）通道在很长一段时间内保持稳定（1000次循环伏安法和40小时计时电流法）。因此，这一努力可能为探索OER（析氧反应）提供新的前景或途径。

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引用次数: 0