Materials Today Sustainability最新文献

Study on corrosion resistance and microstructure of modified sediment geopolymer materials 改性沉积土工聚合物材料的耐腐蚀性和微观结构研究

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-15 DOI: 10.1016/j.mtsust.2024.101048

Changming Li , Huilin Liu , Xiaoxiong Chai , Dongyang Jia , Yaozong Wang , Hui Liu , Xudong Yang , Guanfeng Liu , Wanjiao Li

Utilizing sediment to manufacture geopolymer materials by alkali-activated modification is an eco-friendly and economical strategy. Investigating its corrosion resistance properties is crucial for enhancing the durability and structural stability of the materials and is the key to promoting their widespread application. In this paper, the combined effects of modifiers, mineral admixtures, and corrosion conditions on the corrosion resistance, mechanical strength, and microstructure of modified sediment geopolymer materials were thoroughly investigated. The mechanical properties of materials were evaluated by universal press, and the mineral composition and microstructure of the materials were analyzed by XRD, SEM and TG. The results reveal that the strength of the modified sediment material are significantly improved. The highest compressive strength of the modified sediment samples reached 15.84 MPa, which was much higher than that of the modified sediment samples without additives. The optimum softening coefficient of the sample is 0.79, and its water resistance is exceptional. The highest compressive strength reaches 15.04 MPa and 14.43 MPa respectively in acid and alkali environment, and its corrosion resistance is better than that of sediment materials without additives. The microstructure analyzed clearly indicated that the C–S–H gels, as the main hydration products, effectively promoted the close bonding of the sediment particles and filled the pores and microcracks inside the specimens, which significantly enhanced the strength and corrosion resistance of the material.

利用沉积物通过碱活化改性来制造土工聚合物材料是一种既环保又经济的策略。研究其耐腐蚀性能对于提高材料的耐久性和结构稳定性至关重要，也是促进其广泛应用的关键。本文深入研究了改性剂、矿物掺合料和腐蚀条件对改性沉积土工聚合物材料的耐腐蚀性、机械强度和微观结构的综合影响。采用万能压机对材料的力学性能进行了评价，并通过 XRD、SEM 和 TG 分析了材料的矿物成分和微观结构。结果表明，改性沉积物材料的强度明显提高。改性沉积物样品的最高抗压强度达到 15.84 兆帕，远高于未添加添加剂的改性沉积物样品。样品的最佳软化系数为 0.79，耐水性能优异。在酸碱环境中的最高抗压强度分别达到 15.04 兆帕和 14.43 兆帕，其耐腐蚀性能优于不含添加剂的沉积物材料。微观结构分析表明，C-S-H 凝胶作为主要的水化产物，有效地促进了沉积物颗粒的紧密结合，填充了试样内部的孔隙和微裂缝，显著提高了材料的强度和耐腐蚀性能。

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引用次数: 0

Cu-Bi2S3 nanorods promote reactive oxygen species production for photodynamic therapy of prostate cancer 铜-Bi2S3 纳米棒促进活性氧生成，用于前列腺癌的光动力疗法

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-14 DOI: 10.1016/j.mtsust.2024.101047

Jiacheng Ling , Rongrong Gu , Junchao Wu , Hualong Li , Yuanxi Lin , Yang Hou , Xiaoyi Huang , Ruixi Chu , Tao Xu , Sheng Ye , Song Fan

Photodynamic therapy (PDT) has emerged as a promising cancer treatment approach due to its non-invasive and specifically targeted nature. However, the effectiveness of PDT is hindered by the complex synthesis of conventional photosensitizers and inadequate reactive oxygen species (ROS) generation. Here, we synthesize a copper-doped Bi₂S₃ (Cu-Bi₂S₃) nanorod to investigate its PDT potential against PCa. Compared with bulk Bi₂S₃ (58%), Cu-Bi₂S₃ nanorod caused 87% of PC3 cells to die under light. The dispersed Cu in the Bi₂S₃ bulk phase effectively inhibits the recombination of photogenerated electron-hole pairs, ultimately providing a high concentration of charge carriers. DFT calculations show that Cu doping causes the d-band center of Cu-Bi₂S₃, promoting the adsorption and activation of O₂ on Cu-Bi₂S₃ to enhance ROS generation. This work offers a viable solution to the pressing scientific challenge of ROS generation, a key aspect of enhancing the efficacy of PDT for cancer treatment.

光动力疗法（PDT）因其无创伤和针对性强的特点，已成为一种前景广阔的癌症治疗方法。然而，传统光敏剂的复杂合成和活性氧（ROS）生成不足阻碍了光动力疗法的有效性。在这里，我们合成了一种掺铜的 Bi2S3（Cu-Bi2S3）纳米棒，以研究它对 PCa 的局部放疗潜力。与块状 Bi2S3（58%）相比，Cu-Bi2S3 纳米棒能使 87% 的 PC3 细胞在光照下死亡。Bi2S3体相中分散的铜有效抑制了光生电子-空穴对的重组，最终提供了高浓度的电荷载流子。DFT 计算表明，Cu 掺杂会导致 Cu-Bi2S3 的 d 带中心，促进 O2 在 Cu-Bi2S3 上的吸附和活化，从而增强 ROS 的生成。这项工作为 ROS 生成这一紧迫的科学挑战提供了可行的解决方案，而 ROS 生成是提高光导放疗（PDT）治疗癌症疗效的一个关键方面。

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引用次数: 0

The interfacial charge change enhanced by Pr0.6Sm0.4Co0·8Mn0·2O3 activated peroxymonosulfate was used for the efficient degradation of tetracycline under the nanoscale domain limiting and distance effect 在纳米尺度畴限制和距离效应下，Pr0.6Sm0.4Co0-8Mn0-2O3活化过硫酸盐增强的界面电荷变化被用于高效降解四环素

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-12 DOI: 10.1016/j.mtsust.2024.101044

Xiayan Zhang , Zhi Song , Boxia Liu , Bofei Liu , Jialu Liu , Jinrong Lu , Cheng Li , Yeqiong Huang , Dongxu Han , Jingjing Yang , Hua Liu

In this work, an improved sol-gel method was used to prepare a series of Co-infused PrSmMnO₃ perovskites (Pr_0.6Sm_0.4Co_1-XMn_XO₃, PSCM) to rapidly activate peroxymonosulfate (PMS) for efficient degradation of tetracycline (TC). The experimental results showed that the degradation efficiency of the PSCM-82/PMS system for TC in the pH 2–11 range was close to 100%. The nanoscale domain-limiting and distance effect of PSCM under different activators were discussed, and the catalytic mechanism of the non-radical electron transfer pathway in the PSCM-82/PMS system was proposed. After the optimization of the DFT calculation, it can be seen that the d_Co-Mn-Co range of the PSCM-82 material is 9.8–9.9 Å. The molecular size of PMS is 9.9 Å, which precisely matches the d_Co-Mn-Co range of the material. Moreover, the distance between molecular sizes was relatively minimal, and the interface charge transfer was enhanced by both the confinement and distance effects. This promotes a fast catalytic reaction and an optimal degradation rate. During this process, PMS molecules were adsorbed by the active metal sites on the surface of PSCM-82, resulting in a large amount of interfacial charge transfer. This allows a strong coupling between the PMS and the catalyst, resulting in a reaction surface with high redox potential. According to the results of density functional theory (DFT) calculation, quenching experiment, electron paramagnetic resonance (EPR) experiment and electrochemical research, it can be concluded that the main degradation pathway of TC is realized through the direct electron transfer process.

本研究采用改进的溶胶-凝胶法制备了一系列共注入型 PrSmMnO3 包晶石（Pr0.6Sm0.4Co1-XMnXO3，PSCM），用于快速激活过一硫酸盐（PMS）以高效降解四环素（TC）。实验结果表明，在 pH 值为 2-11 的范围内，PSCM-82/PMS 系统对四环素的降解效率接近 100%。讨论了不同活化剂作用下PSCM的纳米尺度限域效应和距离效应，提出了PSCM-82/PMS体系非自由基电子传递途径的催化机理。经过 DFT 计算优化后可知，PSCM-82 材料的 dCo-Mn-Co 范围为 9.8-9.9 Å，而 PMS 的分子尺寸为 9.9 Å，正好与该材料的 dCo-Mn-Co 范围相匹配。此外，分子尺寸之间的距离相对较小，在约束效应和距离效应的双重作用下，界面电荷转移得到了增强。这促进了快速催化反应和最佳降解率。在此过程中，PMS 分子被 PSCM-82 表面的活性金属位点吸附，从而产生大量的界面电荷转移。这使得 PMS 与催化剂之间产生了强烈的耦合，从而形成了具有高氧化还原电位的反应表面。根据密度泛函理论（DFT）计算、淬火实验、电子顺磁共振（EPR）实验和电化学研究的结果，可以得出 TC 的主要降解途径是通过直接电子转移过程实现的。

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引用次数: 0

Transition metal atoms embedded graphyne as effective catalysts for nitrate electroreduction to ammonia: A theoretical study 嵌入石墨烯的过渡金属原子是硝酸盐电还原成氨的有效催化剂：理论研究

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-12 DOI: 10.1016/j.mtsust.2024.101045

Donghui Zhang, Jingwei Liu, Jingxiang Zhao

Electrocatalytic nitrate reduction reaction (NO₃RR) to ammonia has been proved to be a viable approach to dispose of nitrates pollution and simultaneously fabricate valuable ammonia at room temperature and pressure. It is essential to explore high-performance and selective electrocatalysts for NO₃RR to overcome the sluggish kinetics. Herein, through adopting a four-step screening route based upon the calculation of density functional theory (DFT), we have performed a comprehensive investigation on the NO₃RR catalytic activities for single-atom catalysts (SACs), taking transition metal atom embedded graphyne (TM-GY, TM = 3d ∼ 5d) as example. The computation results show that the electrochemical conversion of nitrate-to-ammonia can be realized on Cr-GY candidate with an extremely low limiting potential (−0.36 V) and high selectivity, which can be ascribed to the moderate adsorption strength between the intermediate species and Cr atom derived from its distinct electronic property. Our study not only reveals the NO₃RR catalytic origin of TM-GY, but also provides a new route for the rational design of electrocatalysts for nitrate reduction to ammonia.

事实证明，电催化硝酸盐还原反应（NO3RR）生成氨气是一种可行的方法，既能处理硝酸盐污染，又能在常温常压下生成有价值的氨气。为克服NO3RR反应缓慢的动力学特性，探索高性能、高选择性的电催化剂至关重要。在此，我们以过渡金属原子嵌入石墨烯（TM-GY，TM = 3d ∼ 5d）为例，采用基于密度泛函理论（DFT）计算的四步筛选路线，对单原子催化剂（SACs）的 NO3RR 催化活性进行了全面研究。计算结果表明，在 Cr-GY 候选体上可以实现硝酸到氨气的电化学转化，且具有极低的极限电位（-0.36 V）和高选择性，这可归因于中间物种与 Cr 原子之间的适度吸附强度，而这种吸附强度来自于其独特的电子特性。我们的研究不仅揭示了 TM-GY 的 NO3RR 催化起源，还为合理设计硝酸盐还原成氨的电催化剂提供了一条新途径。

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引用次数: 0

Synthesis of biobased poly(ether-ester) from potentially bioproduced betulin and p-coumaric acid 利用潜在生物生产的白桦脂素和对香豆酸合成生物基聚醚酯

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-07 DOI: 10.1016/j.mtsust.2024.101039

Théo Guérin, Eric Pollet, Luc Avérous

For a more sustainable future, innovative polymer materials synthesized from biobased molecules are currently a key trend, in the frame of the bioeconomy. In this study, new renewable macromolecular architectures poly(ether-esters) has been synthesized from betulin and para-coumaric acid, two plant-based building blocks, poorly valorized till now, and potentially bioproduced by white biotechnologies. To date, these are the first synthesized polymers with such a reported architecture. In a first step, different chemical modifications were carried out on these biomolecules to increase their reactivities. Betulin hydroxyl groups were esterified with aliphatic acids of carbon chain lengths C6, C8 and C10 terminated by a bromine, with good yields (79–85%). P-coumaric acid was dimerized by [2 + 2] cycloaddition, and then esterified with ethanol, butanol or isobutanol with excellent yields (92–96%). These modified building blocks were finally copolymerized by Williamson polyetherification reaction, leading to various analogous materials with molar masses ranging from 9700 to 15500 g mol⁻¹. Different thermal characterizations have been then performed. TGA results show that these poly(ether-esters) displayed high thermal stabilities (up to 336 °C). Besides, DSC analyses revealed T_g ranging from 38 to 81 °C, depending on the length of the aliphatic carbon chain and the nature of the pendant ester groups for a large range of potential applications.

为了实现更加可持续的未来，在生物经济的框架下，利用生物基分子合成创新聚合物材料是当前的主要趋势。在这项研究中，我们从白桦脂素和对位香豆酸合成了新型可再生高分子结构聚（醚-酯），这两种以植物为基础的结构单元迄今为止价值不高，但有可能通过白色生物技术进行生物生产。迄今为止，这是首批报道的具有这种结构的合成聚合物。首先，对这些生物分子进行了不同的化学修饰，以提高它们的反应活性。白桦脂羟基与碳链长度为 C6、C8 和 C10 且以溴为末端的脂肪族酸发生酯化反应，收率很高（79-85%）。对香豆酸通过[2 + 2]环加成进行二聚，然后与乙醇、丁醇或异丁醇进行酯化，收率极高（92-96%）。这些经过修饰的结构单元最后通过威廉姆森聚醚化反应进行共聚，从而得到摩尔质量从 9700 克摩尔-1 到 15500 克摩尔-1 不等的各种类似材料。随后进行了不同的热学表征。热重分析结果表明，这些聚醚酯具有很高的热稳定性（高达 336 ℃）。此外，DSC 分析表明，根据脂肪族碳链的长度和挂酯基团的性质，Tg 的范围为 38 ℃ 至 81 ℃，具有广泛的应用潜力。

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引用次数: 0

Recent advances in transition metal-based photocatalytic heterojunctions for algal inhibition and water disinfection: A review 用于抑制藻类和水消毒的过渡金属基光催化异质结的最新进展：综述

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-07 DOI: 10.1016/j.mtsust.2024.101041

Yaksha Verma , Gaurav Sharma , Jibran Iqbal , Mu. Naushad , Chin Wei Lai , Amit Kumar , Pooja Dhiman , Ackmez Mudhoo

Sustainable energy production and effective water pollution control are critical global priorities. Harmful algal blooms (HABs) and waterborne pathogens pose significant threats to water quality and public health, necessitating efficient and eco-friendly treatment methods. Transition metal-based photocatalytic heterojunctions offer promising solutions by leveraging the unique properties of transition metals to enhance photocatalytic efficiency. This review examines recent advances in these heterojunctions employed for algal inhibition and water disinfection, discussing various heterojunction type (including conventional, p-n, Z-scheme, S-scheme, and Schottky heterojunctions), and their synthesis methods. We elucidate the mechanisms involved, highlighting improved electron transfer, reduced recombination rates, and broadened light absorption. Recent studies on their effectiveness in inhibiting harmful algae and disinfecting water are also reviewed. Current challenges and future research directions to optimize these materials are identified. This is a first comprehensive overview focusing on the contributions of transition metals in photocatalytic heterojunctions for water treatment, aiming to support the development of sustainable technologies.

可持续能源生产和有效的水污染控制是至关重要的全球优先事项。有害藻华（HAB）和水传播病原体对水质和公众健康构成重大威胁，因此需要高效、环保的处理方法。基于过渡金属的光催化异质结利用过渡金属的独特性质提高光催化效率，提供了前景广阔的解决方案。本综述探讨了这些用于抑制藻类和水消毒的异质结的最新进展，讨论了各种异质结类型（包括传统型、p-n 型、Z 型、S 型和肖特基型异质结）及其合成方法。我们阐明了其中的机理，重点介绍了改进电子传递、降低重组率和拓宽光吸收等方面。此外，我们还回顾了最近关于它们在抑制有害藻类和水消毒方面有效性的研究。还指出了优化这些材料的当前挑战和未来研究方向。这是首次全面综述过渡金属在水处理光催化异质结中的贡献，旨在支持可持续技术的发展。

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引用次数: 0

Aerogels for sustainable CO2 electroreduction to value-added chemicals 可持续二氧化碳电还原为高附加值化学品的气凝胶

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-06 DOI: 10.1016/j.mtsust.2024.101038

Shenglin Yan , Samah A. Mahyoub , Yanran Cui , Qiong Wang , Zhenglong Li

Carbon dioxide electrochemical reduction (CO₂ER) affords an appealing pathway for transforming discarded CO₂ to fuels and economic chemicals. Various nanocatalysts have been used for CO₂ER, of which porous catalysts have attracted widespread attentions because of their large electrochemically active surface area, large number of pores for molecule transportation, and high local pH. Aerogels (including carbon-based aerogels and metallic aerogels), as a new class of porous catalysts, have been applied to CO₂ER in recent years because of their high electrical conductivity (to reduce overpotential), three-dimensional porous structure and intrinsic hydrophobicity (to inhibit parasitic hydrogen evolution reaction, HER). In this article, we reviewed latest progresses toward aerogels for CO₂ER, including (1) synthesis strategies of carbon-based aerogels and metallic aerogels; (2) innovations in aerogels design, such as heteroatom doping and metal incorporation in carbon-based aerogel, creating grain boundaries, regulating Cu⁰–Cu⁺ interfaces, and optimizing synergistic effect in metal aerogels; and (3) structural properties of aerogel catalysts to enhance CO₂ER performance. Finally, we discuss the challenges, possible solutions and future directions for further development of aerogels in CO₂ER.

二氧化碳电化学还原（CO2ER）为将废弃的二氧化碳转化为燃料和经济化学品提供了一条极具吸引力的途径。各种纳米催化剂已被用于 CO2ER，其中多孔催化剂因其具有较大的电化学活性表面积、大量孔隙用于分子运输以及较高的局部 pH 值而受到广泛关注。气凝胶（包括碳基气凝胶和金属气凝胶）作为一类新型多孔催化剂，因其具有高导电性（可降低过电位）、三维多孔结构和内在疏水性（可抑制寄生氢进化反应，HER），近年来已被应用于 CO2ER。本文回顾了气凝胶用于 CO2ER 的最新进展，包括：（1）碳基气凝胶和金属气凝胶的合成策略；（2）气凝胶设计的创新，如在碳基气凝胶中掺杂杂原子和加入金属、创建晶界、调节 Cu0-Cu+ 界面以及优化金属气凝胶的协同效应；以及（3）气凝胶催化剂的结构特性以提高 CO2ER 性能。最后，我们讨论了气凝胶在 CO2ER 中的进一步发展所面临的挑战、可能的解决方案和未来方向。

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引用次数: 0

Magnetic activated carbonaceous materials from sugarcane bagasse: Preparation, characterization, and hexavalent chromium removal 甘蔗渣磁性活性炭材料：制备、表征和六价铬去除

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-06 DOI: 10.1016/j.mtsust.2024.101040

Gabriela A. Nogueira , Laís G. Fregolente , Lorena S. Pereira , Márcio J. Laranja , Altair B. Moreira , Odair P. Ferreira , Márcia C. Bisinoti

The presence of hexavalent chromium (Cr (VI)) in effluents remains a global concern due to its toxic properties. Even though adsorption has been employed for its removal from water, developing sustainable materials with higher adsorption capacities is still pivotal to tackling such contamination. In this study, two magnetic carbons (MC) were produced by hydrothermal carbonization (HTC) of sugarcane bagasse in the presence of iron (III) nitrate at 230 and 270 °C. Both MCs were thermochemically activated at 500 and 700 °C using KOH (1:2; w:w). The materials were characterized in terms of composition, structure, morphology, texture, and surface properties and then evaluated in adsorption studies of Cr (VI). After HTC, some iron phases such as α-Fe₂O₃, γ-Fe₂O₃, and Fe₃O₄ were observed, while thermochemical activation additionally revealed Fe⁰ and Fe₄[Fe(CN)₆]₃. Activation increased the amount of meso- and macropores, specific surface area, pH_zpc, surface hydrophilicity, and carbon and nitrogen contents. The adsorption kinetics study indicated that the pseudo-second-order model describes better the behavior of the materials. The investigation of adsorbent dose showed that doses below 1.00 g L⁻¹ were more efficient in Cr (VI) removal. MC-230 and MC-270 thermochemically activated at 700 °C exhibited the highest Cr (VI) adsorption capacities (10.5 and 15.5 mg g⁻¹, respectively). Therefore, the improved adsorption capacity for Cr (VI) of the materials thermochemically activated at 700 °C was mainly due to their enhanced textural properties.

由于六价铬（Cr (VI)）的毒性，其在污水中的存在仍然是一个全球关注的问题。尽管吸附技术已被用于去除水中的六价铬，但开发吸附能力更强的可持续材料仍是解决此类污染的关键。在本研究中，甘蔗渣在硝酸铁（III）存在下于 230 和 270 °C 下通过水热碳化（HTC）制备了两种磁性碳（MC）。两种 MC 均在 500 和 700 °C 下使用 KOH（1:2；w:w）进行热化学活化。对材料的组成、结构、形态、质地和表面特性进行了表征，然后在 Cr (VI) 吸附研究中进行了评估。在 HTC 之后，观察到一些铁相，如 α-Fe2O3、γ-Fe2O3 和 Fe3O4，而热化学活化还发现了 Fe0 和 Fe4[Fe(CN)6]3。活化增加了中孔和大孔的数量、比表面积、pHzpc、表面亲水性以及碳和氮的含量。吸附动力学研究表明，伪二阶模型能更好地描述材料的行为。对吸附剂剂量的研究表明，低于 1.00 g L-1 的剂量对六价铬的去除更有效。在 700 °C 下热化学活化的 MC-230 和 MC-270 对六价铬的吸附容量最高（分别为 10.5 和 15.5 mg g-1）。因此，在 700 ℃ 下热化学活化的材料对六价铬的吸附能力提高主要是由于它们的质构特性增强了。

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引用次数: 0

Micro/meso scales characterization of alkali-activated fly ash-slag concrete under sustained high-temperatures with X-CT, MIP, and SEM tests 通过 X-CT、MIP 和 SEM 试验表征持续高温条件下碱激活粉煤灰-矿渣混凝土的微观/宏观尺度特性

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-11-01 DOI: 10.1016/j.mtsust.2024.101036

Hongqiang Ma , Congcong Fu , Jialong Wu , Xinhua Yuan , Chao Wu , Jingjing Feng

Based on X-CT, MIP, and SEM tests, the micro/meso scales evolutions of alkali-activated fly ash-slag (AAFS) concrete under sustained high temperatures are studied. The results show that the water loss of the C–S–H and C-A-S-H gel phases at 60 °C is continuous (about 60d). The variation law of meso-scale pore volume based on the X-CT test is consistent with that of micro-scale pore volume obtained by the MIP test. The 2D fractal dimension can be used to qualitatively evaluate the internal micro-cracks and microstructure complexity of AAFS concrete after sustained high-temperature action. The mass loss rate can reach stability within 3d-7d under the action of 100 °C, 150 °C, and 200 °C, and there is no cumulative effect of micro-cracks and pores caused by initial water loss. Under sustained high-temperatures, the internal pore structure, micro-cracks, and microstructure changes of AAFS concrete are persistent, and these persistent changes lead to a significant change in the mechanical properties of AAFS concrete.

基于 X-CT、MIP 和 SEM 测试，研究了碱激活粉煤灰-矿渣（AAFS）混凝土在持续高温下的微观/宏观尺度演变。结果表明，在 60 °C 时，C-S-H 和 C-A-S-H 凝胶相的失水是持续的（约 60d）。根据 X-CT 试验得出的中尺度孔隙体积变化规律与 MIP 试验得出的微尺度孔隙体积变化规律一致。二维分形维数可用于定性评估 AAFS 混凝土在持续高温作用后的内部微裂缝和微结构复杂性。在 100 ℃、150 ℃ 和 200 ℃ 的作用下，质量损失率可在 3d-7d 内达到稳定，且不存在由初始失水引起的微裂缝和孔隙累积效应。在持续高温作用下，AAFS 混凝土的内部孔隙结构、微裂缝和微观结构变化具有持久性，这些持久性变化导致 AAFS 混凝土的力学性能发生显著变化。

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引用次数: 0

Assessment of silver and graphitic carbon nitride doped cadmium selenide quantum dots as an efficient dye degrader and antibacterial agent: In silico molecular docking analysis 评估银和氮化石墨碳掺杂硒化镉量子点作为高效染料降解剂和抗菌剂的性能：硅学分子对接分析

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability

Pub Date : 2024-10-29 DOI: 10.1016/j.mtsust.2024.101030

Umm-e Rubab , Ali Haider , Iram Shahzadi , Anwar Ul-Hamid , Hameed Ullah , Sherdil Khan , Atif Shahbaz , Ahmed M. Fouda , Muhammad Ikram

This study demonstrates the synthesis of co-precipitated cadmium selenide (CdSe) quantum dots (QDs) doped with (2 and 4 wt %) of silver (Ag) and fixed quantity of graphitic carbon nitride (g-C₃N₄) for catalytic as well as antibacterial potential with molecular docking (MD) analysis. Comprehensive characterizations investigated the structural composition, surface morphology, elemental composition, and optical properties. XRD revealed the multiple phases (hexagonal and cubic) of CdSe with a notable rise in the diffraction peaks intensity upon doping. The optical studies demonstrated the range of absorption peaks, which increased upon doping confirmed through band gap energies significantly altered. TEM study revealed that a sheet of g-C₃N₄ overlapped with CdSe QDs, and certain nanorod-like structures emerged after Ag doping. HR-TEM was employed for the d-spacing computation of prepared samples and exposed a decreasing trend as the Ag concentration increased. Furthermore, the catalytic activity (CA) performed against RhB dye showed maximum results in the acidic medium with a higher concentration of Ag into g-C₃N₄ doped CdSe. The efficient bactericidal efficacy was evaluated against S. aureus bacteria with the highest inhibition zone of 13.75 mm for 4% Ag doping, which was further explained by investigating their inhibitory effects on DNA gyrase and tyrosyl-tRNA synthetase via MD.

本研究通过分子对接（MD）分析，证明了掺杂了（2 和 4 wt %）银（Ag）和固定数量氮化石墨碳（g-C3N4）的共沉淀硒化镉（CdSe）量子点（QDs）的合成，以提高其催化和抗菌潜力。对其结构组成、表面形貌、元素组成和光学特性进行了全面的表征研究。XRD 显示了硒化镉的多相（六方和立方），掺杂后衍射峰强度显著增加。光学研究显示了吸收峰的范围，掺杂后带隙能的显著变化证实了吸收峰的增加。TEM 研究表明，g-C3N4 薄片与 CdSe QD 重叠，掺杂 Ag 后出现了某些纳米棒状结构。利用 HR-TEM 对制备的样品进行了 d-间距计算，结果表明随着 Ag 浓度的增加，d-间距呈下降趋势。此外，对 RhB 染料的催化活性（CA）显示，在酸性介质中，掺入 g-C3N4 CdSe 的 Ag 浓度越高，催化活性越大。通过 MD 研究其对 DNA 回旋酶和酪氨酸-tRNA 合成酶的抑制作用，进一步解释了其对金黄色葡萄球菌的高效杀菌效果。

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