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To treat wastewater with wastes: a highly efficient flocculant from fly ash and rice straw† 用废弃物处理废水:从粉煤灰和稻草中提取高效絮凝剂†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA05550K
Shuichang Chen, Shiqian Li, Wanghua Wu, Haodong Ye, Haiqing Liu, Shibin Ma and Qinghua Chen

Water resources are vital for sustainable human life and economic activities. However, the issue of water pollution has reached alarming levels. Coking wastewater, known for its high concentrations of organic matter and toxic substances, poses significant environmental hazards. In response to this challenge, we developed a novel composite flocculant called polymeric aluminum ferric chloride (PAFC)/rice straw (PAFC/RS) from fly ash (a coal waste) and rice straw (an agricultural waste). The PAFC/RS was characterized by X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and Fourier transformed infrared (FT-IR). The flocculation performance of PAFC/RS was studied utilizing humic acid simulated coking wastewater as the target by measuring the chemical oxygen demand (COD), UV254, and turbidity. A removal efficiency of 97.3% for turbidity, 79.7% for COD, and 98.2% for UV254 was reached for the PAFC/RS with an optimal composition. It demonstrated a better flocculation effect compared to the traditional aluminum–iron-based inorganic flocculant. The PAFC/RS possesses great potential for a straightforward, cost-effective, and environmentally friendly water treatment material.

水资源对人类的可持续生活和经济活动至关重要。然而,水污染问题已达到令人担忧的程度。众所周知,焦化废水中含有大量有机物和有毒物质,对环境造成严重危害。为了应对这一挑战,我们从粉煤灰(一种煤炭废弃物)和稻草(一种农业废弃物)中开发出了一种名为聚合氯化铝铁(PAFC)/稻草(PAFC/RS)的新型复合絮凝剂。通过 X 射线粉末衍射(XRD)、扫描电子显微镜(SEM)和傅立叶变换红外(FT-IR)对 PAFC/RS 进行了表征。以腐植酸模拟焦化废水为目标,通过测量化学需氧量(COD)、紫外线 254 和浊度,研究了 PAFC/RS 的絮凝性能。采用最佳成分的 PAFC/RS 对浊度的去除率为 97.3%,对 COD 的去除率为 79.7%,对 UV254 的去除率为 98.2%。与传统的铝铁基无机絮凝剂相比,它具有更好的絮凝效果。PAFC/RS 作为一种简单、经济、环保的水处理材料具有巨大的潜力。
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引用次数: 0
Retraction: A novel concept and design for highly efficient photoelectrocatalytic materials with high performance, stability, and charge transport properties: development of an innovative next-generation green technology 撤回:具有高性能、稳定性和电荷传输特性的高效光电催化材料的新概念和设计:开发创新型下一代绿色技术
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA90123A
Abdul Qayoom Mugheri, Kashif Ali, Ali Asghar Sangah, Mazhar Iqbal Khaskheli, Muhammad Younis Laghari, Nadeem Ahmed Mugheri, Muhammad Rajib Soomro, Muhammad Ishfaq Chohan, Arsalan Ahmed Mugheri and Aftab Kandhro

Retraction of “A novel concept and design for highly efficient photoelectrocatalytic materials with high performance, stability, and charge transport properties: development of an innovative next-generation green technology” by Abdul Qayoom Mugheri et al., RSC Adv., 2024, 14, 1581–1592, https://doi.org/10.1039/D3RA05126A.

撤回 Abdul Qayoom Mugheri 等人的《具有高性能、稳定性和电荷传输特性的高效光电催化材料的新概念和设计:开发创新型下一代绿色技术》,RSC Adv., 2024, 14, 1581-1592, https://doi.org/10.1039/D3RA05126A。
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引用次数: 0
Construction of Cnts/calcined Zn-Co-LDHs hydrid to enhanced photocatalytic for ofloxacin decomposition: mechanism, degradation pathway, and toxicity assessment† 构建 Cnts/calcined Zn-Co-LDHs hydrid 以增强光催化对氧氟沙星的分解作用:机理、降解途径和毒性评估†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA06153E
Nguyen Hoai Nam, Nguyen Quoc Hung, Nguyen Thi Hong Anh, Nguyen Quoc Thang and Nguyen Thi Mai Tho

This work successfully synthesized the Cnts/calcined Zn-Co-LDHs (xCnts@ZnC) hybrid material using the Zn-Co-LDHs precursor. Using the co-precipitation method, we synthesized Zn-Co-LDHs onto Cnts ranging in mass from 0 to 80 mg. These were subsequently calcined at 550 °C to yield xCnts@ZnC (x = 2, 4, 6, 8). Based on the results, ZnC is found on the surface of Cnts in two phases: ZnO and ZnCo2O4. The photocatalytic activity of xCnts@ZnC is demonstrated by its capacity to degrade ofloxacin antibiotics (OFL) in the visible region; 6Cnts@ZnC (85.8%; k = 0.0099 min−1), shows the best decomposition rate constant, increasing by three times when compared to ZnC (53.3%; k = 0.0048 min−1). The h+, O2˙, radicals are the main factors that determine of the decomposition process in the identified OFL decomposition mechanism of 6Cnts@ZnC, in which Cnts have the role of transporting and collecting electrons, minimizing the recombination between photogenerated electrons and holes. The OFL degradation pathways of 6Cnts@ZnC were also investigated and identified by the HPLC-MS spectrum and suggested the new degradation mechanism to small molecules that have nontoxic of small molecules to environment site by ADMET model. The OFL degradation obtained 96.44% and set equivalent of degradation after completing 300 min.

本研究利用 Zn-Co-LDHs 前驱体成功合成了 Cnts/煅烧 Zn-Co-LDHs(xCnts@ZnC)杂化材料。通过共沉淀法,我们将 Zn-Co-LDHs 合成到质量为 0 至 80 毫克的 Cnts 上。随后在 550 °C 煅烧,得到 xCnts@ZnC(x = 2、4、6、8)。根据研究结果,在 Cnts 表面发现了两相 ZnC:ZnO 和 ZnCo2O4。xCnts@ZnC 的光催化活性体现在其在可见光区域降解氧氟沙星抗生素(OFL)的能力上;6Cnts@ZnC(85.8%;k = 0.0099 min-1)显示出最佳的分解速率常数,与 ZnC(53.3%;k = 0.0048 min-1)相比增加了三倍。在已确定的 6Cnts@ZnC 的 OFL 分解机制中,h+、O2˙- 和自由基是决定分解过程的主要因素,其中 Cnts 起着传输和收集电子的作用,最大限度地减少了光生电子和空穴之间的重组。此外,还通过 HPLC-MS 图谱对 6Cnts@ZnC 的 OFL 降解途径进行了研究和鉴定,并通过 ADMET 模型向对环境位点无毒的小分子提出了新的降解机制。在完成 300 分钟的降解过程后,OFL 降解率达到 96.44%,降解当量达到设定值。
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引用次数: 0
A self‐regulated shielding layer induced by an electrolyte additive for alkaline Al–air batteries 碱性铝空气电池电解质添加剂诱导的自调节屏蔽层
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA06356B
Lei Guo, Yongbiao Huang, Ida Ritacco, Renhui Zhang, Jun Chang, Mohammad K. Al-Sadoon, Peng Chen and Amir Mahmoud Makin Adam

Aqueous Al–air batteries (AABs) are considered promising electrochemical energy devices due to their high-energy density, high-capacity density, and stable discharge voltage. However, the self-corrosion, passivation, and parasitic hydrogen precipitation side reactions in the aqueous electrolyte degrade the performance of these batteries, limiting their development. To overcome the problems related to the use of AABs, we introduce ethylenediaminetetraacetic acid disodium salt (EDTA-2Na) as an additive to the alkaline electrolyte. EDTA-2Na adsorbs strongly to the Al anode interface creating a protective layer capable of inhibiting water-induced parasitic reactions. In fact, in the presence of the additive, the hydrogen evolution tests have shown that the hydrogen evolution rate decreased from 0.70 to 0.30 mL cm−2 min−1. In addition, the electrochemical tests indicated an inhibition efficiency of 55%, the full-cell discharge tests suggested an increase in the specific capacity density of the battery from 943.6 to 2381.7 mA h g−1 and the anode utilization increased from 31.6% to 80.9%, greatly improving the performance of the battery. Surface characterization of the Al alloy surface was also carried out to investigate the adsorption of EDTA-2Na on it. This electrolyte modification strategy provides a promising option for modulating the anode/electrolyte interface chemistry to achieve high-performance AAB.

水性铝-空气电池(AAB)因其高能量密度、高容量密度和稳定的放电电压而被认为是前景广阔的电化学能源设备。然而,水溶液电解质中的自腐蚀、钝化和寄生析氢副反应降低了这些电池的性能,限制了它们的发展。为了克服与使用 AAB 有关的问题,我们引入了乙二胺四乙酸二钠盐(EDTA-2Na)作为碱性电解液的添加剂。EDTA-2Na 会强烈吸附在铝阳极界面上,形成一个保护层,能够抑制水引起的寄生反应。事实上,在添加剂的作用下,氢演化测试表明氢演化率从 0.70 mL cm-2 min-1 降至 0.30 mL cm-2 min-1。此外,电化学测试表明抑制效率为 55%,全电池放电测试表明电池的比容量密度从 943.6 mA h g-1 提高到 2381.7 mA h g-1,阳极利用率从 31.6% 提高到 80.9%,大大提高了电池的性能。此外,还对铝合金表面进行了表征,以研究 EDTA-2Na 在其上的吸附情况。这种电解质改性策略为调节阳极/电解质界面化学性质以实现高性能 AAB 电池提供了一种很有前景的选择。
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引用次数: 0
In silico simulations of diffusion tensors and tortuosity in cells grown on 3D-printed scaffolds for tissue engineering 用于组织工程的三维打印支架上生长的细胞的扩散张量和迂回度的硅学模拟
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA05362A
Topaz A. A. Cartlidge, Yan Wu, Thomas B. R. Robertson, Orestis L. Katsamenis and Giuseppe Pileio

Tissue engineering is set to revolutionise regenerative medicine, drug discovery, and cancer biology. For this to succeed, improved 3D imaging methods that penetrate non-invasively into the developing tissue is fundamental to guide the design of new and improved 3D supports. In particular, it is very important to characterise the time- and space-heterogeneous pore network that continuously changes as the tissue grows, since delivery of nutrients and removal of waste is key to avoid the development of necrotic tissues. In this paper, we combine high-resolution microfocus Computed Tomography (μCT) imaging and in silico simulations to calculate the diffusion tensor of molecules diffusing in the actual pore structure of a tissue grown on 3D-printed plastic scaffolds. We use such tensors to derive information about the changing pore network and derive tortuosity, a key parameter to understand how pore interconnection changes with cell proliferation. Such information can be used to improve the design of 3D-printed supports as well as to validate and improve cell culture protocols.

组织工程学将彻底改变再生医学、药物发现和癌症生物学。要想取得成功,必须改进三维成像方法,使其非侵入性地渗透到发育中的组织中,这对于指导设计新的和改进的三维支撑物至关重要。特别是,表征随着组织生长而不断变化的时空异构孔隙网络非常重要,因为营养物质的输送和废物的清除是避免坏死组织发展的关键。在本文中,我们将高分辨率微聚焦计算机断层扫描(μCT)成像与硅模拟相结合,计算了在三维打印塑料支架上生长的组织的实际孔隙结构中扩散的分子的扩散张量。我们利用这些张量得出有关孔隙网络变化的信息,并推导出迂曲度,这是了解孔隙互连如何随细胞增殖而变化的关键参数。这些信息可用于改进三维打印支架的设计,以及验证和改进细胞培养方案。
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引用次数: 0
Synergistic charge-transfer dynamics of novel pyridoquinazolindone-containing triphenylamine-based push–pull chromophores: from structural optimization to performance metrics in photovoltaic solar cells and static, dynamic, solvent-dependent nonlinear optical response applications† 新型含吡啶喹唑茚酮的三苯胺基推挽发色团的协同电荷转移动力学:从结构优化到光伏太阳能电池和静态、动态、溶剂依赖性非线性光学响应应用中的性能指标†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA05290K
Sehar Nadeem, Abida Anwar, Muhammad Usman Khan, Abrar Ul Hassan and Khalid Abdullah Alrashidi

Modern technological breakthroughs depend on nonlinear optical (NLO) and photovoltaic (PV) materials, essential for creating advanced photonic devices and efficient solar cells. Herein, the NLO, PV, electrical, and photophysical characteristics of proposed chromophores (WLK-1–WLK-6) designed from pyridoquinazolindone-containing triphenylamine have been systematically altered by the addition of different spacers categorized as K1, K2, K3, K4, K5, and K6 (named as i-series). This fine-tuning was accomplished using TD-DFT, DFT computations, and the Scharber model. The impact of spectrum of medium polarity, ranging from the least polar to the most polar, including water (ε = 78.36), methanol (ε = 32.61), DMSO (ε = 46.83), tetrahydrofuran (ε = 7.43), benzene (ε = 2.27) and chloroform (ε = 4.71), is explored in detail utilizing the IEFPCM model on NLO and PV properties. Moreover, the response of different analyses like DOS, NCI, NBO, FMO, dipole moments (µ), and hyperpolarizability (β) in both gas, polar and non-polar solvents was analyzed. Our structure–property relationship studies revealed that adding extra spacer groups, particularly those containing thiophene spacers, considerably impacted the lowering of the energy gap (3.853–4.190 eV). The simulated UV-Vis spectra illustrate significant π → π* transitions and lower n → π* transitions, primarily in the near-infrared (IR) range of 558.613 to 429.844 nm. Push–pull chromophores showed extraordinary frequency-dependent NLO properties, SHG β(−2ω, ω, ω), and EOPE β(−ω, ω, 0) effect computed at laser frequencies of 1064 and 532 nm. Among the proposed compounds, WLK-6 with the K6 spacer demonstrated a smaller energy gap (3.853 eV), resulting in a maximum optical absorption peak at λmax = 558.613 nm and the maximum hyperpolarizability in benzene (9.00 × 104 a.u.), methanol (1.22 × 105 a.u.), THF (1.12 × 105 a.u.), DMSO (1.23 × 105 a.u.), and water (1.23 × 105 a.u.). Our study found that WLK-6, WLK-5, and WLK-1 compounds also had good photovoltaic (PV) capabilities, reaching a power conversion efficiency (PCE) of around 5% and an injection efficiency (ΔGinject) of 0.191. In addition to these analyses, we performed topologic studies, such as TDM, ELF, NCI, MEP, LOL, and electron–hole overlap plots to better understand both intra and intermolecular interactions. Based on these results, it is clear that modifying longer π-linker groups in A–D–π–A conjugated systems benefits the optoelectronic characteristics and NLO responses for organic PV devices.

现代技术的突破有赖于非线性光学(NLO)和光伏(PV)材料,它们对于创造先进的光子设备和高效太阳能电池至关重要。在本文中,通过添加不同的间隔物(分为 K1、K2、K3、K4、K5 和 K6,命名为 i 系列),系统地改变了由含哒嗪茚酮的三苯胺设计而成的拟议发色团(WLK-1-WLK-6)的 NLO、光伏、电学和光物理特性。这种微调是通过 TD-DFT、DFT 计算和 Scharber 模型完成的。利用 IEFPCM 模型,详细探讨了中等极性光谱(从最小极性到最大极性,包括水 (ε = 78.36)、甲醇 (ε = 32.61)、二甲基亚砜 (ε = 46.83)、四氢呋喃 (ε = 7.43)、苯 (ε = 2.27) 和氯仿 (ε = 4.71))对 NLO 和 PV 特性的影响。此外,还分析了在气体、极性和非极性溶剂中 DOS、NCI、NBO、FMO、偶极矩 (µ) 和超极化率 (β)等不同分析的响应。我们的结构-性能关系研究表明,添加额外的间隔基团,特别是那些含有噻吩的间隔基团,对降低能隙(3.853-4.190 eV)有很大影响。模拟的紫外可见光谱显示了显著的 π → π* 转变和较低的 n → π* 转变,主要在 558.613 至 429.844 纳米的近红外(IR)范围内。推拉发色团显示出非凡的频率依赖性 NLO 特性,在 1064 和 532 纳米激光频率下计算出 SHG β(-2ω,ω,ω)和 EOPE β(-ω,ω,0)效应。在提出的化合物中,带有 K6 间隔物的 WLK-6 显示出较小的能隙(3.853 eV),从而在 λmax = 558.613 nm 处产生最大光吸收峰,并在苯(9.00 × 104 a.u.)、甲醇(1.22 × 105 a.u.)、四氢呋喃(1.12 × 105 a.u.)、二甲基亚砜(1.23 × 105 a.u.)和水(1.23 × 105 a.u.)中产生最大超极化率。我们的研究发现,WLK-6、WLK-5 和 WLK-1 化合物还具有良好的光伏(PV)能力,其功率转换效率(PCE)约为 5%,注入效率(ΔGinject)为 0.191。除了这些分析,我们还进行了拓扑研究,如 TDM、ELF、NCI、MEP、LOL 和电子-空穴重叠图,以更好地了解分子内和分子间的相互作用。基于这些结果,很明显,在 A-D-π-A 共轭体系中改变较长的 π 连接基团有利于有机光伏器件的光电特性和 NLO 响应。
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引用次数: 0
Preparation of superhydrophobic nanowires on polypropylene surface via injection compression molding for efficient fog collection† 通过注射压缩成型在聚丙烯表面制备超疏水纳米线,实现高效雾气收集†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA05074F
Xing-Yu Wang and Han-Xiong Huang

In this work, a superhydrophobic polypropylene (PP) replica with nanowires is fabricated using an injection compression molding (ICM) process. The morphology, superhydrophobicity and fog water harvesting efficiency of the as-prepared PP replica surface are investigated. Morphological characterization indicates that the PP replica surface exhibits nanowires with intertwined tips. Compared to the untreated PP surface (referred to as the PP counterpart), the PP replica surface shows a higher contact angle (CA) and lower rolling angle (RA). Furthermore, the complete transfer of a water droplet with no volume loss from the PP replica surface to the filter paper shows that nanowires on the PP replica surface are responsible for the superhydrophobic and low-adhesive properties of the surface. The Cassie–Baxter state with a CA of ∼153°, low ice adhesion strength (13.3 kPa at −20 °C) and good fog water harvesting efficiency (∼7.26 g m−2 s−1) demonstrate that the prepared PP replica has economic potential for fog water harvesting applications.

本研究采用注射压缩成型(ICM)工艺制作了带有纳米线的超疏水聚丙烯(PP)复制品。研究了制备的 PP 复型表面的形态、超疏水性和雾水收集效率。形态表征表明,聚丙烯复型表面呈现出尖端交织的纳米线。与未经处理的聚丙烯表面(称为聚丙烯对应物)相比,聚丙烯复型表面显示出更高的接触角(CA)和更低的滚动角(RA)。此外,水滴从 PP 复型表面完全转移到滤纸上且无体积损失,这表明 PP 复型表面上的纳米线是该表面具有超疏水和低粘性特性的原因。卡西-巴克斯特状态(CA ∼153°)、低冰粘附强度(-20 °C 时为 13.3 kPa)和良好的雾水收集效率(∼7.26 g m-2 s-1)表明所制备的 PP 复型在雾水收集应用方面具有经济潜力。
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引用次数: 0
Green anti-solvent engineering for high-efficiency and environmentally friendly perovskite solar cells 用于高效环保型过氧化物太阳能电池的绿色反溶剂工程
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA05082G
Yuwen Yang, Zhaolong Huang, Hao Gao, Zicong Xu, Weihong Fang, Yichuan Chen, Yuehui Hu, Zhijie Yi, Jiayu Huang and Hua Zhu

Flat and dense perovskite films with low defect density are essential for high-performance perovskite solar cells (PSCs). Anti-solvent-assisted crystallization (ASAC) is one of the effective ways to obtain high-quality perovskite films with low cost and simple operation. However, most of the traditional anti-solvents such as chlorobenzene, toluene, and diethyl ether have strong toxicity, which would be harmful to people's physical and mental health. It can be anticipated that when these toxic anti-solvents are widely applied in the industry, they will have destructive effects on humans and the environment, which is contrary to the current promotion concepts of green environmental protection. In September 2015, the United Nations Development Program regulated the Sustainable Development Goals (SDGs) for Mankind, which clearly emphasized the use of economically viable clean energy that was compatible with the goals for climate action, good health and well-being. So the development of non-hazardous green anti-solvents is an important direction in the research field of PSCs. In this review paper, the outstanding research achievements on green anti-solvents in recent years are summarized, including different types of perovskite films using different green anti-solvents with/without additives, the physical and chemical properties of different green anti-solvents, and their effects on the performance of perovskite films and PSCs. Moreover, five types of non-anti-solvent green preparation methods regulated by physical processes are also assessed. It provides references for the manufacturing of efficient, stable, low-cost and environmentally friendly perovskite devices.

平坦致密、缺陷密度低的过氧化物薄膜对高性能过氧化物太阳能电池(PSC)至关重要。反溶剂辅助结晶(ASAC)是以低成本和简单操作获得高质量包晶体薄膜的有效方法之一。然而,氯苯、甲苯、二乙醚等传统抗溶剂大多具有较强的毒性,会对人的身心健康造成危害。可以预见,当这些有毒的防溶剂被广泛应用于工业领域时,将对人类和环境产生破坏性影响,这与当前提倡的绿色环保理念背道而驰。2015 年 9 月,联合国开发计划署规范了人类可持续发展目标(SDGs),其中明确强调使用经济可行的清洁能源,并与气候行动、良好健康和福祉等目标相一致。因此,开发无害的绿色抗溶剂是 PSCs 研究领域的一个重要方向。本综述论文总结了近年来在绿色抗溶剂方面取得的突出研究成果,包括使用含/不含添加剂的不同绿色抗溶剂的不同类型的包晶薄膜、不同绿色抗溶剂的物理和化学性质,以及它们对包晶薄膜和 PSCs 性能的影响。此外,还评估了五种由物理过程调节的非抗溶剂绿色制备方法。它为制造高效、稳定、低成本和环境友好型的过氧化物器件提供了参考。
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引用次数: 0
Correction: Chlorosulfonic acid coated on porous organic polymer as a bifunctional catalyst for the one-pot three-component synthesis of 1,8-naphthyridines 更正:多孔有机聚合物上包覆的氯磺酸作为双功能催化剂,用于 1,8-萘啶类化合物的单锅三组分合成反应
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA90124J
Ramin Ghiai, Sedigheh Alavinia and Ramin Ghorbani-Vaghei

Correction for ‘Chlorosulfonic acid coated on porous organic polymer as a bifunctional catalyst for the one-pot three-component synthesis of 1,8-naphthyridines’ by Ramin Ghiai et al., RSC Adv., 2022, 12, 27723–27735, https://doi.org/10.1039/D2RA05070F.

对 Ramin Ghiai 等人撰写的 "氯磺酸涂覆在多孔有机聚合物上作为 1,8-萘啶一锅三组分合成的双功能催化剂 "的更正,RSC Adv., 2022, 12, 27723-27735, https://doi.org/10.1039/D2RA05070F。
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引用次数: 0
Realization of Mg2+ intercalation in a thermodynamically stable layer-structured oxide† 在热力学稳定的层状结构氧化物中实现 Mg2+ 插层†。
IF 3.9 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1039/D4RA03923H
Junhao Zhang, Haotian Guan, Jili Yue, Yangfan Lu, Qian Li, Guangsheng Huang, Jingfeng Wang, Baihua Qu and Fusheng Pan

Magnesium batteries have emerged as one of the considerable choices for next-generation batteries. Oxide compounds have attracted great attention as cathodes for magnesium batteries because of their high output voltages and ease of synthesis. However, a majority of the reported results are based on metastable nanoscale oxide materials. This study puts forward a thermodynamically stable layer-structured oxide K0.5MnO2 with an enlarged lattice spacing as a model cathode material employing optimized electrolytes, enabling Mg2+ intercalation into the K0.5MnO2 framework in a real magnesium battery directly using Mg foil as the anode. First-principles calculations implied that the enlarged layer spacing could decrease the migration energy barrier of Mg2+ in the layered oxide. This work can pave the way to understanding the fundamental intercalation behavior of Mg2+ in magnesium batteries.

镁电池已成为下一代电池的重要选择之一。氧化物化合物因其输出电压高、易于合成而作为镁电池的阴极引起了极大的关注。然而,大多数报道的结果都是基于可蜕变的纳米级氧化物材料。本研究提出了一种具有扩大晶格间距的热力学稳定层状结构氧化物 K0.5MnO2,将其作为模型阴极材料,并采用优化电解质,使 Mg2+ 插层进入 K0.5MnO2 框架,在实际镁电池中直接使用镁箔作为阳极。第一性原理计算表明,扩大层间距可降低 Mg2+ 在层状氧化物中的迁移能垒。这项研究为了解镁电池中 Mg2+ 的基本插层行为铺平了道路。
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引用次数: 0
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