Journal of Organometallic Chemistry最新文献

英文中文

Designing ferrocenyl thiophene chalcones as light harvester candidates for dye-sensitized solar cells 设计二茂铁基噻吩查耳酮作为染料敏化太阳能电池的候选光收集器

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-10-16 DOI: 10.1016/j.jorganchem.2024.123415

In dye-sensitized solar cells (DSSCs), the dye (or photosensitizer) plays a crucial role. It absorbs light and generates electrons, which affects the efficiency of converting sunlight into electricity. While Ru(II)-based dyes are common in DSSCs, their scarcity, susceptibility to degradation, and limited absorption range pose challenges for wider adoption. Three new ferrocenyl-thiophene compounds have been synthesized, all sharing the same core structure, but the distinctive difference is the existence of methyl group (CH₃) and bromine (Br) substituents attached to the thiophene ring. Using the structures obtained from spectroscopic and X-ray crystallography analyzes, the chemical reactivity of these compounds is theoretically evaluated. Cyclic voltammetry (CV) analysis and electrochemical impedance spectroscopy (EIS) were employed to investigate the redox properties and electron transport mechanisms of the material. The bromination process demonstrates its efficacy for dye applications, while the methyl attachment to the thiophene ring enhances anchoring toward TiO₂, contributing to improved performance in DSSCs. Overall, the compound featuring bromine exhibited a lower band gap compared to the others, resulting in higher efficiency in solar simulation analysis, nearly double that of the methyl-containing compound, and significantly surpassing the plain thiophene compound. EIS analysis revealed that, among the three ferrocenyl chalcone dyes, the bromine-containing compound exhibited the highest charge recombination resistance and longest electron lifetime.

在染料敏化太阳能电池（DSSC）中，染料（或光敏剂）起着至关重要的作用。它吸收光并产生电子，从而影响将太阳光转化为电能的效率。虽然基于 Ru(II) 的染料在 DSSC 中很常见，但它们的稀缺性、易降解性和有限的吸收范围给广泛应用带来了挑战。我们合成了三种新的二茂铁基噻吩化合物，它们都具有相同的核心结构，但明显不同的是噻吩环上存在甲基（CH3）和溴（Br）取代基。利用光谱和 X 射线晶体学分析获得的结构，对这些化合物的化学反应性进行了理论评估。循环伏安法（CV）分析和电化学阻抗光谱法（EIS）被用来研究材料的氧化还原特性和电子传输机制。溴化过程证明了其在染料应用方面的功效，而噻吩环上的甲基附着增强了对 TiO₂的锚定，有助于提高 DSSC 的性能。总体而言，与其他化合物相比，含有溴的化合物具有更低的带隙，因此在太阳能模拟分析中具有更高的效率，几乎是含有甲基的化合物的两倍，并大大超过了普通的噻吩化合物。EIS 分析表明，在三种二茂铁基查尔酮染料中，含溴化合物的电荷重组阻力最大，电子寿命最长。

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引用次数: 0

Synthesis, comprehensive characterization and investigation of biological properties of newly synthesized Pt(II)-aminothiazole complexes: Combining experimental and computational approach 新合成的铂(II)-氨基噻唑配合物的合成、综合表征和生物特性研究：实验与计算相结合的方法

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-10-12 DOI: 10.1016/j.jorganchem.2024.123411

The synthesis of new platinum(II) complexes with 2-amino-6-methyl-benzothiazole and 2-amino-6-chlorobenzothiazole as ligands were reported and the proposed structure of the complexes were determined using elemental microanalysis, infrared, ¹H and ¹³C NMR spectroscopy. To verify the suggested structures a computational approach utilizing Density Functional Theory was implemented. The results showed a strong correlation with experimental data, confirming the hypothesized structures of investigated compounds.

The interactions of novel platinum(II) complexes with human serum albumin and calf thymus DNA were studied by fluorescence spectroscopy and UV-Vis absorption. The predominantly elevated values of the binding constant, K_b, and the Stern-Volmer quenching constant, K_SV, stem from the effective attachment of complexes to both HSA and CT-DNA. To establish the mode of interaction, viscosity measurements were conducted. The results showed that complexes are not performing intercalation between the DNA bases, and which probably bind to minor/major grooves.

In vitro cytotoxic effect of ligands and platinum(II) complexes was evaluated in the panel of cancer cell lines (mouse mammary carcinoma and colon cancer, and on human mammary carcinoma and colon cancer), and on non-tumor cells, mouse mesenchymal stem cell line using MTT assay. Platinum(II) complex with 2-amino-6-methyl-benzothiazole showed a very good cytotoxic activity mainly by inducing apoptosis.

In vitro antimicrobial assay of ligands and complexes was tested against 11 microorganisms using microdilution method and the minimum inhibitory concentration and minimum microbicidal concentration were identified. All tested compounds exhibited moderate antifungal activity and significantly better action on S. aureus ATCC 25,923.

报告了以 2-amino-6-methyl-benzothiazole 和 2-amino-6-chlorobenzothiazole 为配体合成新的铂(II)配合物的过程，并利用元素显微分析、红外光谱、1H 和 13C NMR 光谱确定了配合物的拟议结构。为了验证所提出的结构，采用了密度泛函理论计算方法。荧光光谱和紫外可见吸收研究了新型铂（II）配合物与人血清白蛋白和小牛胸腺 DNA 的相互作用。结合常数 Kb 和斯特恩-沃尔默淬灭常数 KSV 的主要升高值源于配合物对 HSA 和 CT-DNA 的有效附着。为了确定相互作用的模式，我们进行了粘度测量。配体和铂(II)复合物的体外细胞毒性效果在一组癌细胞系（小鼠乳腺癌和结肠癌、人类乳腺癌和结肠癌）以及非肿瘤细胞小鼠间充质干细胞系中使用 MTT 法进行了评估。配体和复合物的体外抗菌试验采用微量稀释法对 11 种微生物进行了测试，并确定了最小抑菌浓度和最小杀菌浓度。所有测试化合物都表现出中等程度的抗真菌活性，对金黄色葡萄球菌 ATCC 25,923 的作用明显更强。

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引用次数: 0

Green synthesis of coumarins via Pechmann condensation catalyzed by reusable functionalized organosilica 在可重复使用的功能化有机硅催化下通过 Pechmann 缩合实现香豆素的绿色合成

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-10-11 DOI: 10.1016/j.jorganchem.2024.123388

Oxygen-containing heterocycles hold diverse uses in biology and organic chemistry. Herein, a method utilizing a functionalized pyridinium protic ionic liquid framework (PMO-Py-IL) was developed for the solvent-free Pechmann synthesis of coumarins from phenols and ethyl or methyl acetoacetate. High to excellent product yields were obtained under the investigated conditions. PMO-Py-IL remained stable and reactive across multiple reaction runs (up to 12 times), showcasing its stability and efficiency. The ionic nature of the catalyst can increase the polarity of the reaction mixture, leading to improved solubility of reactants and facilitating their interaction. This ultimately stabilizes the intermediates and accelerates the reaction, resulting in higher yields of the desired product. This can further speed up the reaction and increase the yield of the desired product. The proposed approach provides an efficient, simple and easy work-up methodology for coumarin synthesis, with outstanding nanocatalyst's reusability, offering environmental and economic advantages.

含氧杂环在生物学和有机化学中具有多种用途。本文开发了一种利用功能化吡啶鎓原离子液体框架（PMO-Py-IL）从苯酚和乙酰乙酸乙酯或乙酰乙酸甲酯无溶剂合成香豆素的方法。在所研究的条件下，获得了极高的产品收率。PMO-Py-IL 在多次反应（最多 12 次）中保持稳定和活性，显示了其稳定性和高效性。催化剂的离子性质可以增加反应混合物的极性，从而提高反应物的溶解度并促进它们之间的相互作用。这最终会稳定中间产物并加速反应，从而提高所需产物的产量。这可以进一步加快反应速度，提高所需产物的产量。所提出的方法为香豆素合成提供了一种高效、简单和易于操作的方法，同时具有出色的纳米催化剂可重复使用性，具有环境和经济优势。

引用次数: 0

A new Schiff-base-N-propylhydrazine-1-carbothioamide complex of copper on boehmite nanoparticles as a recoverable catalyst in the homoselective synthesis of 5-substituted tetrazoles 沸石纳米颗粒上新的席夫碱-N-丙基肼-1-硫代甲酰胺铜络合物作为 5-取代的四唑的同选择性合成中的可回收催化剂

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-10-09 DOI: 10.1016/j.jorganchem.2024.123405

In this work, 2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide (Schiff-base-HBHCT) was synthesized, and it was identified by FT-IR, ¹H NMR, and ¹³C NMR spectroscopies. Besides, 3-iodopropyltrimethoxysilane (3-IPTMS) was synthesized by a simple S_N2 reaction of 3-chloropropyltrimethoxysilane and potassium iodide in dry acetone. Also, boehmite nanoparticles are synthesized by a simple route and available commercial materials. Then, the surface of boehmite nanoparticles was modified by 3-IPTMS, and then it was further functionalized by Schiff-base-HBHCT. Finally, the copper ion became complex with functionalized Schiff-base-HBHCT (Cu-Schiff-base-HBHCT@boehmite). The particle size and morphology of Cu-Schiff-base-HBHCT@boehmite were studied by SEM images. Organic moieties and elemental composition of Cu-Schiff-base-HBHCT@boehmite were investigated by TGA, AAS, EDS, and WDX analysis. The surface area of Cu-Schiff-base-HBHCT@boehmite was calculated by nitrogen adsorption/desorption analysis, including BJH and BET methods. In the final step, the catalytic application of Cu-Schiff-base-HBHCT@boehmite was studied in the homoselective synthesis of tetrazoles. This catalyst has shown good reusability in the synthesis of tetrazoles.

本研究合成了 2-(2-羟基亚苄基)肼-1-硫代甲酰胺（希夫碱-HBHCT），并通过傅立叶变换红外光谱、1H NMR 和 13C NMR 光谱对其进行了鉴定。此外，3-碘丙基三甲氧基硅烷（3-IPTMS）是由 3-氯丙基三甲氧基硅烷和碘化钾在干丙酮中通过简单的 SN2 反应合成的。此外，还采用简单的方法和现有的商业材料合成了波姆石纳米颗粒。然后，用 3-IPTMS 对纳米勃姆石表面进行修饰，再用 Schiff-base-HBHCT 对其进一步官能化。最后，铜离子与功能化的 Schiff-base-HBHCT 成为络合物（Cu-Schiff-base-HBHCT@boehmite）。通过扫描电镜图像研究了 Cu-Schiff-base-HBHCT@boehmite 的粒度和形态。通过 TGA、AAS、EDS 和 WDX 分析研究了 Cu-Schiff-base-HBHCT@boehmite 的有机分子和元素组成。Cu-Schiff-base-HBHCT@boehmite 的比表面积是通过氮吸附/解吸分析（包括 BJH 和 BET 方法）计算得出的。最后，研究了 Cu-Schiff-base-HBHCT@boehmite 在同选择性合成四氮唑中的催化应用。该催化剂在四唑合成中具有良好的重复使用性。

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引用次数: 0

Recent advances in the chemistry of 2-metallanaphthalenes: 2-telluranaphthalene, 2-stibanaphthalene, 2-stannanaphthalene, 2-germanaphthalene and their analogues 2- 金属萘化学的最新进展：2-碲萘、2-链烷萘、2-链烷萘、2-锗萘及其类似物

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-10-09 DOI: 10.1016/j.jorganchem.2024.123407

The fusion of benzene with the c edge of 4H-telluropyran, 4H-stanine, 4H-stibinine or 4H-germine 2d motifs in hybrid configurations forms four distinct structures: condensed 2-telluranaphthalene, 2-stibanaphthalene, 2-stannanaphthalene and 2-germanaphthalene (2-metallanaphthalenes). 2-Metallanaphthalene (Metal= Te, Sb, Sn and Ge) is characterized by the presence of a Te, Sb, Sn and Ge atom in the second position instead of the first of 2-metallanaphthalene. To our knowledge, no reports have been published specifically on this scaffold, which has primarily been used as a building block. The synthesis of 2-telluranaphthalene, 2-stibanaphthalene, 2-stannanaphthalene or 2-germanaphthalene and their analogues can be achieved through various chemical pathways, including the Sonogashira coupling reactions, nucleophilic addition, organometallic reactions, metal substitution, and other methods.

苯与 4H-四氢吡喃、4H-链烷、4H-链宾或 4H-锗 2d 基团的 c 边在混合构型中融合形成四种不同的结构：缩合 2-碲萘、2-链烷萘、2-链烷萘和 2-锗萘（2-金属萘）。2-金属萘（金属= Te、Sb、Sn 和 Ge）的特点是在 2-金属萘的第二个位置而不是第一个位置存在 Te、Sb、Sn 和 Ge 原子。据我们所知，目前还没有关于这种支架的专门报道，它主要被用作一种构筑基块。合成 2-碲萘、2-链烷萘、2-锡萘或 2-锗萘及其类似物可通过各种化学途径实现，包括 Sonogashira 偶联反应、亲核加成、有机金属反应、金属取代等方法。

引用次数: 0

Preparation and characterization of axially substituted silicon phthalocyanine-modified nano TiO2 thin films 轴向取代硅酞菁改性纳米二氧化钛薄膜的制备与表征

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-10-04 DOI: 10.1016/j.jorganchem.2024.123408

Nowadays, reaching of industrial wastes containing durable organic pollutants to water resources is one of the important environmental problems. Cost-effective, nontoxic, thermally and chemically stable, light-sensitive photocatalysts are being developed for the removal of these wastes from water resources. Our aim in this study is to synthesize newly bis-[(4-pyrenebutoxy)]phthalocyaninato silicon (Pyrn-C₄-SiPc) and bis-[n-(9-anthrylmethyl)-n-methylamino]phthalocyaninato silicon (Anthr-C₃-SiPc) molecules and then modify onto TiO₂ nanoparticles. The sol-gel method was used during the modification process to achieve synthesis at lower temperatures to obtain nano TiO₂ crystals in the anatase form. 10% and 25% concentrations of silicon phthalocyanine-modified TiO₂ nanoparticles which are approximately around 5 nm the particle sizes were added to the preparated hybride organic-inorganic polymer network, and were applied to the glass surface by spray method. The resulting coatings’ thicknesses, photocatalytic activities, and optical, physical, morphological, and mechanical properties were tested. The adhesion of the coatings sprayed onto the glass surface was measured as 5B The coatings created were found to have high hardness and resistance in the tests conducted. This research successfully developed photocatalytic hybrid nanocomposite films that are highly transparent with 90% light transmittance exhibit robust photocatalytic activity, and remain color-stable.

如今，含有持久性有机污染物的工业废物进入水资源是重要的环境问题之一。目前正在开发具有成本效益、无毒、热稳定性和化学稳定性的光敏光催化剂，用于清除水资源中的这些废物。本研究旨在合成新的双[(4-芘丁氧基)]酞菁硅（Pyrn-C4-SiPc）和双[n-(9-蒽丙基甲基)-n-甲基氨基]酞菁硅（Anthr-C3-SiPc）分子，然后将其修饰到二氧化钛纳米粒子上。在改性过程中采用了溶胶-凝胶法，以实现在较低温度下合成，从而获得锐钛矿型纳米二氧化钛晶体。在制备好的有机-无机混合聚合物网络中分别加入 10%和 25%浓度的硅酞菁改性 TiO2 纳米粒子（粒径约为 5 纳米），并通过喷涂方法将其涂在玻璃表面。测试了所得涂层的厚度、光催化活性以及光学、物理、形态和机械性能。喷涂到玻璃表面的涂层的附着力测量值为 5B 在进行的测试中发现，所制作的涂层具有很高的硬度和耐受性。这项研究成功开发出了光催化混合纳米复合薄膜，其透光率高达 90%，具有很强的光催化活性，并且颜色稳定。

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引用次数: 0

Merrifield resin-supported N-heterocyclic carbene-silver complex appended with caffeine for Sonogashira cross-coupling reaction 梅里菲尔德树脂支撑的 N-杂环碳银络合物与咖啡因的索诺伽希拉交叉偶联反应

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-10-04 DOI: 10.1016/j.jorganchem.2024.123406

A novel Merrifield resin-supported N-heterocyclic carbene (NHC)-silver(I) complex, utilizing caffeine as an environmentally friendly NHC precursor, has been synthesized by a multi-step approach. The confirmation of the formation of the complex was achieved through the utilization of a number of analytical methods, including Fourier-transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), electron dispersive X-ray (EDX), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) analysis. The complex was efficiently used as a highly effective heterogeneous catalyst for the Sonogashira coupling reaction involving aryl halides and terminal alkynes. The complex was retrieved through a straightforward filtration technique, significantly simplifying the purification step and allowed successive reuse for multiple times with minimal loss in activity.

利用咖啡因作为环境友好型 NHC 前体，通过多步骤方法合成了一种新型 Merrifield 树脂支撑的 N-杂环碳烯（NHC）-银（I）络合物。通过使用多种分析方法，包括傅立叶变换红外光谱（FT-IR）、热重分析（TGA）、X 射线光电子能谱（XPS）、X 射线衍射（XRD）、电子分散 X 射线（EDX）、扫描电子显微镜（SEM）和透射电子显微镜（TEM）分析，确认了该复合物的形成。该复合物被有效地用作涉及芳基卤化物和端炔的 Sonogashira 偶联反应的高效异相催化剂。该复合物通过直接过滤技术回收，大大简化了纯化步骤，并可多次重复使用，且活性损失极小。

引用次数: 0

Zirconium/niacin metal-organic framework preparation, characterization and assessment as a catalyst in one-pot synthesis of xanthene-1,8-dione derivatives with docking validation as anti-inflammatory 锆/烟酸金属有机框架的制备、表征和评估，作为催化剂用于香蒽-1,8-二酮衍生物的一锅合成以及作为抗炎剂的对接验证

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-09-28 DOI: 10.1016/j.jorganchem.2024.123403

The zirconium/niacin metal-organic framework (MOF) was prepared by an efficient solvothermal method and the nanostructure of MOF was identified by IR, SEM, EDX, XRD, BET and TEM. The prepared Zr-MOF was evaluated as a catalyst in organic synthesis. Tetrahydro xanthene-1,8‑dione derivatives were synthesized by a one-pot reaction between 2 mol of dimedone and 1 mole of aromatic aldehyde in the presence of the catalytic amount of Zr-MOF under solvent-free conditions. The prepared ligands were evaluated as COX-1 and COX-2 inhibitors and the data obtained explained that the ligands 4-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)phenyl benzoate (3 g), 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)‑dione (3i) and 9-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)‑dione (3j) gave the promised data.

采用高效溶热法制备了锆/烟酸金属有机框架（MOF），并通过红外光谱、扫描电镜、电离辐射X射线、X射线衍射、BET和TEM鉴定了MOF的纳米结构。所制备的 Zr-MOF 在有机合成中作为催化剂进行了评估。在无溶剂条件下，2 摩尔二聚酮和 1 摩尔芳香醛在催化量 Zr-MOF 的存在下发生一锅反应，合成了四氢呫吨-1,8-二酮衍生物。所获得的数据表明，配体 4-(3,3,6,6-四甲基-1,8-二氧代-2,3,4,5,6,7,8,9-八氢-1H-氧杂蒽-9-基)苯基苯甲酸酯（3 克）、3,3,6、6-四甲基-9-(5-甲基呋喃-2-基)-3,4,5,6,7,9-六氢-1H-氧杂蒽-1,8(2H)-二酮 (3i) 和 9-(3-(4-氯苯基)-1-苯基-1H-吡唑-4-基)-3,3,6,6-四甲基-3,4,5,6,7,9-六氢-1H-氧杂蒽-1,8(2H)-二酮 (3j) 得到了答应的数据。

引用次数: 0

High-performance ammonium perchlorate propellants enabled by ferrocene-functionalized carbon nanotube catalysts 二茂铁功能化碳纳米管催化剂催化的高性能高氯酸铵推进剂

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-09-24 DOI: 10.1016/j.jorganchem.2024.123401

Ferrocene-based burning rate catalysts (BRCs) are essential for controlling the combustion of ammonium perchlorate (AP)-based composite solid propellants. However, their efficacy is often limited by migration during storage, leading to performance degradation. This work reports a novel class of covalently grafted ferrocene-functionalized multi-walled carbon nanotubes (CNT-Fc-n, n = 1, 2, 3) exhibiting enhanced catalytic activity and anti-migration properties. Structural characterization confirmed successful functionalization, while electrochemical analysis revealed facilitated electron transfer during AP decomposition due to π-π conjugation within the CNT-Fc-n structure. Consequently, CNT-Fc-n catalysts significantly reduced the AP decomposition activation energy, with CNT-Fc-3 (highest ferrocene loading) demonstrating the most pronounced catalytic effect. Specifically, CNT-Fc-3 lowered the AP decomposition temperature by 103 °C and 39 °C compared to pure AP and Catocene-catalyzed AP, respectively. Kinetic analysis revealed a 28-fold increase in the rate constant for CNT-Fc-3 catalyzed AP decomposition compared to pure AP. Moreover, the unique architecture of CNT-Fc-3 significantly reduced migration during a 50 °C simulation. This work presents a promising strategy for developing high-performance, migration-resistant BRCs for next-generation solid propellants.

二茂铁基燃烧速率催化剂（BRC）对于控制高氯酸铵（AP）基复合固体推进剂的燃烧至关重要。然而，它们的功效往往受到储存过程中迁移的限制，从而导致性能下降。本研究报告了一类新型共价接枝二茂铁功能化多壁碳纳米管（CNT-Fc-n，n = 1、2、3），它们具有更强的催化活性和抗迁移特性。结构表征证实了功能化的成功，而电化学分析表明，CNT-Fc-n 结构中的π-π共轭作用促进了 AP 分解过程中的电子转移。因此，CNT-Fc-n 催化剂显著降低了 AP 分解活化能，其中 CNT-Fc-3（二茂铁负载量最高）的催化作用最为明显。具体而言，与纯 AP 和二茂铁催化的 AP 相比，CNT-Fc-3 将 AP 分解温度分别降低了 103 ℃ 和 39 ℃。动力学分析表明，与纯 AP 相比，CNT-Fc-3 催化 AP 分解的速率常数增加了 28 倍。此外，CNT-Fc-3 的独特结构大大减少了 50 °C 模拟期间的迁移。这项工作为开发用于下一代固体推进剂的高性能、抗迁移 BRC 提供了一种前景广阔的策略。

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引用次数: 0

Enhancing quantum capacitance in BNyne/Graphene heterostructures through transition-metal dopants for high-performance supercapacitors 通过过渡金属掺杂剂提高 BNyne/石墨烯异质结构的量子电容，实现高性能超级电容器

IF 2.1 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Organometallic Chemistry

Pub Date : 2024-09-24 DOI: 10.1016/j.jorganchem.2024.123404

Using Density functional theory (DFT), we investigated the charge storage capacity, quantum capacitance (C_Q), geometry and electronic structures of BNyne/graphene heterostructures (BNyneGHs), as well as the impact of transition-metal dopants on their C_Q. Our results showed that doping was more effective than vacancy defects in improving the C_Q of BNyneGHs. Ti-doped BNyneGHs exhibited the highest C_Q value of 360.08 μF/cm², making them ideal positive electrode materials for supercapacitors (SCs). The presence of doping agents was found to enhance the density of states (DOS) around the Fermi level, resulting in improved C_Q. Our calculations identified potential cathode or anode materials for high-energy-density SCs, providing theoretical support for the design of high-capacitance SCs.

我们利用密度泛函理论（DFT）研究了硼炔/石墨烯异质结构（BNyne/GHs）的电荷存储容量、量子电容（CQ）、几何形状和电子结构，以及过渡金属掺杂物对其 CQ 的影响。我们的研究结果表明，在改善 BNyneGHs 的 CQ 方面，掺杂比空位缺陷更有效。掺杂钛的 BNyneGHs 的 CQ 值最高，达到 360.08 μF/cm2，是超级电容器 (SC) 理想的正极材料。研究发现，掺杂剂的存在提高了费米级附近的状态密度（DOS），从而改善了 CQ。我们的计算为高能量密度超级电容器确定了潜在的阴极或阳极材料，为高电容超级电容器的设计提供了理论支持。

引用次数: 0

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