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Development of composites from titanate nanotubes, layered double hydroxides, and oyster shells for the enhanced removal of methylene blue, acid red 1, and congo red from aqueous solutions 钛酸盐纳米管、层状双氢氧化物和牡蛎壳复合材料的开发,用于增强水溶液中亚甲基蓝、酸性红1和刚果红的去除
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00567-3
Emeralda Eka Putri Setyawati, Jin-Wei Zhang, Nguyen Duy Hai, Muhammad Al Kholif, Muhammad Roil Bilad, Huan-Ping Chao

The composite adsorbent derived from titanate nanotubes (TNTs), layered double hydroxides (LDHs) and oyster shell (OS) were used to removal cationic and anionic dyes. Scanning electron microscopy confirmed the successful integration of TNTs, LDHs, and OS, displaying distinct rod-like and hexagonal structures, as well as a rough surface. Energy dispersive spectroscopy identified essential elements such as calcium, sodium, oxygen, titanium, and aluminum, critical for the composite’s functionality. X-ray diffraction revealed characteristic peaks corresponding to anatase-phase titanium dioxide, LDHs, and calcium carbonate, validating TLO’s structural integrity. Fourier-transform infrared spectroscopy detected functional groups vital for adsorption, including OH-, Ti-O, and Ca-O bonds. BET surface area analysis (BET) showed a significantly larger surface area of 82.11 m²/g for TLO compared to its individual components, enhancing its adsorption capacity. Zeta potential analysis demonstrated a variable surface charge across a range of pH values, enabling TLO to effectively adsorb both cationic and anionic pollutants. Methylene blue, acid red 1, and congo red, in pH 3 to 9 solutions, showed high capacities, with maximum values of 1111 mg/g for methylene blue, 357 mg/g for acid red 1, and 192 mg/g for congo red. These results highlight TLO’s strong electrostatic attraction and ion exchange for cationic dyes, and surface precipitation for anionic dyes, particularly in neutral to alkaline environments. TLO is regarded as an effective material for advanced wastewater treatment.

采用钛酸盐纳米管(TNTs)、层状双氢氧化物(LDHs)和牡蛎壳(OS)复合吸附剂去除阳离子和阴离子染料。扫描电子显微镜证实了tnt、LDHs和OS的成功整合,显示出明显的棒状和六边形结构,以及粗糙的表面。能量色散光谱确定了钙、钠、氧、钛和铝等基本元素,这些元素对复合材料的功能至关重要。x射线衍射显示的特征峰对应于锐钛矿相二氧化钛、LDHs和碳酸钙,验证了TLO的结构完整性。傅里叶变换红外光谱检测到对吸附至关重要的官能团,包括OH-, Ti-O和Ca-O键。BET表面积分析(BET)表明,TLO的比表面积为82.11 m²/g,显著高于其单个组分,增强了其吸附能力。Zeta电位分析表明,在不同的pH值范围内,TLO的表面电荷是可变的,这使得TLO能够有效地吸附阳离子和阴离子污染物。亚甲基蓝、酸性红1和刚果红在pH 3 ~ 9的溶液中表现出较高的容量,亚甲基蓝的最大值为1111 mg/g,酸性红1为357 mg/g,刚果红为192 mg/g。这些结果突出了TLO对阳离子染料的强静电吸引和离子交换,以及阴离子染料的表面沉淀,特别是在中性到碱性环境中。TLO被认为是污水深度处理的有效材料。
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引用次数: 0
Innovation in radiolabeling methods: iodine adsorption characteristics on porous silica nanoparticles 放射性标记方法的创新:碘在多孔二氧化硅纳米颗粒上的吸附特性
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00572-6
Maria Christina Prihatiningsih, Teguh Ariyanto, Edy Giri Rachman Putra, Puji Widayati, Hersandy Dayu Kusuma, Imam Prasetyo

Investigation of NaI adsorption on Porous Silica Nanoparticles (PSN-blank) and functionalized PSN (PSN-NH2) was conducted to study the possibility of PSN radiolabeling using adsorption techniques. This research aims to study the radiolabeling of 131I compounds with porous material nanoparticles using the adsorption method. The study began with the adsorption study of NaI (non-radioactive) to understand the initial adsorption behavior on two types of nanoparticles: PSN-Blank and PSN-NH2. Adsorption parameters such as temperature, time, pH, initial concentration of adsorbate, and functional groups were studied to predict the most influential parameters in the radiolabeling process. The adsorption kinetics were evaluated to determine whether they tended to be pseudo-first or pseudo-second order. The NaI adsorption isotherms on PSN-Blank and PSN-NH2 at different temperatures were also tested using the Langmuir and Freundlich models. The investigation results showed that the adsorption of NaI on PSN-Blank and PSN-NH2 was spontaneous, endothermic, tended to obey pseudo-second-order adsorption kinetics, and the adsorption isotherm of the Langmuir model. The activation energy of NaI adsorption on PSN-NH2 was higher than that on PSN-Blank. After the adsorption characteristics of NaI by PSN and PSN-NH2 were comprehended, actual radiolabeling experiments using the 131INaI adsorption were carried out. The radiolabeling results showed, the presence of amine groups increases the adsorption rate of PSN and makes the PSN bond with the labeled compound more stable. The presence of amine groups increases the radiochemical yield and stability of 131I-labeled PSN compounds.

研究了NaI在多孔二氧化硅纳米颗粒(PSN-blank)和功能化PSN (PSN- nh2)上的吸附,探讨了利用吸附技术对PSN进行放射性标记的可能性。本研究旨在利用吸附法研究多孔材料纳米颗粒对131I化合物的放射性标记。本研究从NaI(非放射性)的吸附研究开始,了解其在两种纳米粒子PSN-Blank和PSN-NH2上的初始吸附行为。研究了温度、时间、pH、吸附物初始浓度和官能团等吸附参数,预测了对放射性标记过程影响最大的参数。对吸附动力学进行了评价,以确定它们是倾向于伪一级还是伪二级。采用Langmuir和Freundlich模型测试了不同温度下PSN-Blank和PSN-NH2对NaI的吸附等温线。研究结果表明,NaI在PSN-Blank和PSN-NH2上的吸附是自发的,吸热的,倾向于服从拟二级吸附动力学,符合Langmuir模型的吸附等温线。在PSN-NH2上吸附NaI的活化能高于PSN-Blank。在了解了PSN和PSN- nh2对NaI的吸附特性后,进行了吸附131INaI的实际放射性标记实验。放射性标记结果表明,胺基的存在增加了PSN的吸附速率,使PSN与被标记化合物的结合更加稳定。胺基的存在增加了131i标记的PSN化合物的放射化学产率和稳定性。
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引用次数: 0
Synthesis, characterization, and application of carbon black nanoparticles in the removal of methylene blue dye 纳米碳黑在亚甲基蓝染料脱除中的合成、表征及应用
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00566-4
Guillermo Martínez Cadena, Diana Vargas Hernández, Diana Laura Villegas Coronado, Judith Celina Tánori Córdova, Amir Darío Maldonado Arce

In this work, efficient black carbon nanoparticles were prepared rubber under O2 and Ar atmosphere for the removal of methylene blue (MB). The nanomaterials obtained were characterized using SEM, N2 adsorption isotherms, XRD, EDS, TGA, DLS, RAMAN, FTIR, UV-Vis and cytotoxic test. Batch experiments were carried out to study the impact of the MB contact on adsorbates varying the contact time an MB initial concentration. The optimal fit was by pseudo-second-order model of the experimental data of the adsorption kinetics in both adsorbents. The BCNPO presents a greater rate of adsorption of 30 mg/L of MB at 9 min can be due to the greater surface area with respect to the 7.5 mg/L of MB on BCNPA. The isotherms adsorption of MB in adsorbents was fit at Langmuir and Freundlich models. The data demonstrated that physisorption mechanisms predominantly dictated both the rate and interaction adsorbate-adsorbent of the adsorption process. The results showed that both physisorption mechanisms controlled the adsorption rate and capacity. All the samples showed selectivity toward MB. The maximum efficiency of adsorption of MB was found to be 130 and 28 mg/g in BCNPO and BCNPA, respectively. The adsorbed amounts of MB on the BCNPO are greater than those on BCNPA; this result can be due to a larger surface area, pore diameter and the presence of the OH groups on the surface of the BCNPA sample rather than interaction with cationic of MB. Additionally, the viability of cells exposed toward BCNPO and BCNPA showed low toxicity that were important result for potential water remediation applications. The adsorption of MB dye on BCNPA and BCNPO is a spontaneous and exothermic process.

在O2和Ar气氛下制备了高效去除亚甲基蓝(MB)的黑碳纳米颗粒。采用SEM、N2吸附等温线、XRD、EDS、TGA、DLS、RAMAN、FTIR、UV-Vis和细胞毒实验对所得纳米材料进行了表征。通过批量实验研究了接触时间和初始浓度对吸附性能的影响。采用拟二阶模型对两种吸附剂的吸附动力学实验数据进行拟合。BCNPO在9 min的吸附速率为30 mg/L,这可能是由于BCNPA比7.5 mg/L的MB具有更大的表面积。吸附材料对MB的等温吸附符合Langmuir和Freundlich模型。数据表明,物理吸附机制主要决定了吸附过程的速率和吸附物-吸附剂的相互作用。结果表明,两种物理吸附机制都能控制吸附速率和吸附容量。BCNPO和BCNPA对MB的最大吸附效率分别为130 mg/g和28 mg/g。BCNPO对MB的吸附量大于BCNPA;这一结果可能是由于BCNPA样品的表面积、孔径更大,表面存在OH基团,而不是与MB的阳离子相互作用。此外,暴露于BCNPO和BCNPA的细胞活力显示出低毒性,这是潜在的水修复应用的重要结果。MB染料在BCNPA和BCNPO上的吸附是一个自发的放热过程。
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引用次数: 0
Optimization of hydrogen storage at ambient temperature via central composite design using hybrid nanocomposites of zeolitic imidazolate frameworks-8 incorporated rice husk graphene-like as adsorbent 以稻壳类石墨烯为吸附剂的咪唑酸骨架-8杂化纳米复合材料为中心设计优化室温储氢性能
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00561-9
N. F. T. Arifin, N. Yusof, M. R. Adam, M. A. B. Pauzan, N. A. H. M. Nordin, A. F. Ismail, F. Aziz, J. Jaafar, W. N. W. Salleh, S. Chelliapan

Surface area and porosity are the main factors that affect hydrogen storage at room temperature. However, there are several external factors such as pressure of gas, reaction time and the amount of sample used during the process that might affect the performance of the hybrid nanocomposites towards hydrogen storage. In this study, central composite design (CCD) for response surface methodology (RSM) was used in determining the optimum conditions namely mass of sample (A), pressure of hydrogen gas (B) and reaction time (C) towards the hydrogen storage at room temperature. Rice husk derived graphene-like material (GRHC) was added into zeolitic imidazolate frameworks-8 (ZIF-8) to form a hybrid nanocomposite of ZIF-8/GRHC (ZGK) via in-situ synthesis. Due to synergistic effect, the surface area of ZGK (1065.51 m2/g) shows a great enhancement as 0.04 g GRHC was introduced as compared to pristine ZIF-8 (687.32 m2/g). On the other hand, the thermal stability of ZGK improved significantly as it can withstand up to 1000 ºC as compared to pristine GRHC and ZIF-8 respectively. Due to superior physicochemical properties of ZGK, it was chosen to undergo optimization of hydrogen storage at room temperature. From the confirmatory test which was run for three times, the optimum hydrogen storage at room temperature in ZGK was 1.95 wt.% when 0.50 g of ZGK was used; 15 bar of hydrogen gas was applied and the reaction time was 60 min as per suggested from the CCD.

Graphical abstract

比表面积和孔隙率是影响室温储氢的主要因素。然而,有几个外部因素,如气体压力、反应时间和过程中使用的样品量,可能会影响混合纳米复合材料的储氢性能。本研究采用响应面法(RSM)的中心复合设计(CCD)确定了室温下储氢的最佳条件,即样品质量(A)、氢气压力(B)和反应时间(C)。将稻壳衍生的类石墨烯材料(GRHC)加入到沸石咪唑酸骨架-8 (ZIF-8)中,原位合成了ZIF-8/GRHC (ZGK)杂化纳米复合材料。由于协同效应,ZGK的表面积(1065.51 m2/g)在加入0.04 g GRHC后比原始ZIF-8的表面积(687.32 m2/g)显著增加。另一方面,ZGK的热稳定性显著提高,与原始GRHC和ZIF-8相比,ZGK可以承受高达1000ºC的高温。由于ZGK优异的物理化学性质,选择ZGK进行室温储氢优化。经3次验证试验,当ZGK用量为0.50 g时,室温下ZGK的最佳储氢量为1.95 wt.%;根据CCD的建议,加入15 bar氢气,反应时间为60 min。图形抽象
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引用次数: 0
Synthesis and characterization of zwitterionic hydrogels with Ag@g-C3N4 for adsorption-photocatalytic removal of methylene blue and methyl orange dyes 吸附光催化去除亚甲基蓝和甲基橙染料的Ag@g-C3N4两性离子水凝胶的合成与表征
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00560-w
Jinze Wu, Jiale Yao, Xiping Zhu, Danying Zuo, Hongwei Zhang, Shuai Jiang, Hongjun Li

Most hydrogels for dye treatment only have the adsorption ability for anionic or cationic dyes, while a few zwitterionic hydrogels that can adsorb both anionic and cationic dyes need a complicated regeneration process when they are reused. To prepare reusable zwitterionic adsorbent hydrogels, in this paper, a zwitterionic composite hydrogel with Ag@g-C3N4 was prepared, which not only can adsorb both anionic and cationic dyes but also has photocatalytic degradation ability. The scanning electron microscopy images show that the optimum hydrogel has a large number of micro pores for dye adsorption. The adsorption capacity of the hydrogel achieves the highest in mixed dye concentration of 50 mg·L-1 with pH value of 7–9. Benefiting from the synergistic effect of adsorption and photocatalytic degradation, the removal efficiency of methyl orange and methylene blue in mixed dyes was up to 93.86% and 91.80%, respectively. The photocatalytic activity trapping experiments showed that superoxide radicals as well as hydroxyl radicals played a major role in photocatalytic degradation. After 5 consecutive photocatalytic degradations, the removal ratio of the hydrogel for dyes was still above 80%, indicating good photocatalytic degradation and reusability properties. This research suggested the zwitterionic composite hydrogel has a promising prospect in removing dyes from wastewater treatment.

大多数用于染料处理的水凝胶只对阴离子或阳离子染料具有吸附能力,而少数既能吸附阴离子又能吸附阳离子染料的两性水凝胶在重复使用时需要复杂的再生过程。为了制备可重复使用的两性离子吸附剂水凝胶,本文制备了一种含有Ag@g-C3N4的两性离子复合水凝胶,该水凝胶不仅可以吸附阴离子和阳离子染料,而且具有光催化降解能力。扫描电镜结果表明,最佳的水凝胶具有大量的微孔吸附染料。在混合染料浓度为50 mg·L-1、pH值为7 ~ 9时,水凝胶的吸附量最高。得益于吸附和光催化降解的协同作用,混合染料中甲基橙和亚甲基蓝的去除率分别高达93.86%和91.80%。光催化活性捕获实验表明,超氧自由基和羟基自由基在光催化降解中起主要作用。连续5次光催化降解后,水凝胶对染料的去除率仍在80%以上,具有良好的光催化降解性能和重复使用性能。本研究表明两性离子复合水凝胶在废水脱除染料方面具有广阔的应用前景。
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引用次数: 0
Adsorption of desflurane (C3H2F6O) molecule on the Cr and Cu modified WS2 nanosheets: a DFT study 地氟烷(c3h2f60)分子在Cr和Cu修饰WS2纳米片上的吸附:DFT研究
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00564-6
Farag M. A. Altalbawy, Hana Ihsan Hassan, Suhas Ballal, Mamata Chahar, Nashwan Salah Aldeen Darwish, Suman Saini, G. V. Siva Prasad, Ali Fawzi Al-Hussainy, Majeed M. Abid, Zainab Jamal Hamoodah, Muthna kereem

This work explores the sensing capabilities of Cr and Cu modified WS2 nanosheets in detecting desflurane (C3H2F6O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C3H2F6O molecule on the pristine and Cr/Cu modified WS2 nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS2 nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS2 considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS2 monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS2 nanostructures are brilliant candidates for sensing C3H2F6O molecules.

本研究探讨了Cr和Cu修饰的WS2纳米片对地氟醚(c3h2f60)分子的传感能力,以寻找最有效的传感纳米材料。利用密度泛函理论计算研究了c3h2f60分子在原始和Cr/Cu修饰的WS2纳米片上的吸附。在充分优化吸附结构后,地氟醚在氧和氟活性位点均被吸附。松弛构型被用来计算几何和电子性质,如吸附能、态的投影密度和能带结构。负吸附能表明地氟烷在Cr和Cu修饰的WS2纳米片上吸附稳定。结果还表明,地氟醚的吸附对Cr和Cu改性WS2的电子性质没有太大的影响,只是带隙间隙发生了一些变化。基于自旋极化计算,Cr和Cu改性了WS2单层膜的磁性和半导体性能。这些发现表明,Cr和Cu修饰的WS2纳米结构是传感c3h2f60分子的理想候选材料。
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引用次数: 0
Methane upgrading on pelletised Maxsorb activated carbon by gas-phase simulated moving bed 气相模拟移动床对颗粒状Maxsorb活性炭甲烷的处理研究
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00563-7
Rafael O. M. Dias, Maria J. Regufe, Ana A. Pereira, Alexandre F. P. Ferreira, Alírio E. Rodrigues, Ana M. Ribeiro

To study the separation of methane and nitrogen mixtures by gas-phase simulated moving bed (SMB), Maxsorb activated carbon was pelletised by extrusion with 10% binder. Both argon and carbon dioxide were used as potential desorbent gases. The effectiveness of the adsorbent was assessed by analysing the adsorption equilibrium data and conducting fixed-bed experiments to determine the single and multicomponent dynamic adsorption behaviour. Pure component N2, CH4, Ar, and CO2 isotherms were measured at three different temperatures, up to 2.5 bar, using a volumetric method. The results show that CO2 exhibits the highest affinity to the solid phase, followed by CH4, N2, and Ar. Single, binary, and ternary fixed-bed experiments were performed, allowing the validation of the proposed mathematical model. Two SMB cycles were designed to separate a CH4/N2 mixture using each desorbent gas. The respective separation regions were drawn. Both processes achieved a high purity level for the methane stream (above 99%) and exhibited high recovery (above 97%). The obtained results were crossed with the previously studied BPL material, and the Maxsorb adsorbent showed better performance overall.

为了研究气相模拟移动床(SMB)对甲烷和氮气混合物的分离,采用10%粘结剂挤压法制备了Maxsorb活性炭。氩气和二氧化碳都被用作潜在的脱附气体。通过分析吸附平衡数据和固定床实验,确定了单组分和多组分的动态吸附行为,评估了吸附剂的有效性。采用体积法测量了三种不同温度下的纯组分N2、CH4、Ar和CO2等温线,最高温度为2.5 bar。结果表明,CO2对固相的亲和力最高,其次是CH4、N2和Ar。分别进行了单、二元和三元固定床实验,验证了所建立的数学模型。设计了两个SMB循环,分别使用每种脱附气体分离CH4/N2混合物。绘制了各自的分离区域。这两种工艺都实现了甲烷流的高纯度(99%以上)和高回收率(97%以上)。将所得结果与前人研究的BPL材料进行对比,结果表明Maxsorb吸附剂总体上表现出更好的吸附性能。
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引用次数: 0
One-pot synthesis of zinc titanate nanocomposites with dual adsorption and photocatalytic capabilities for wastewater treatment 一锅法合成具有双吸附光催化性能的钛酸锌纳米复合材料
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00571-7
Derya Kapusuz Yavuz, Omer Eyercioglu, Dima Babi

The efficient elimination of synthetic dyes from industrial wastewaters continues to be a significant environmental issue. This paper describes one-pot synthesis of zinc titanate nanocomposites exhibiting dual adsorption and photocatalytic properties, achieved using precipitation/calcination and solvothermal techniques from a common precursor solution. Methylene blue (MB), a frequently utilized cationic dye, was chosen as the model contaminant. The zinc titanate composites exhibited significant adsorption capabilities; consistently attaining > 4 mg of MB adsorbed per gram of material for all Zn/Ti ratios within the initial 30 min in the absence of UV light exposure. Composites having a Zn/Ti ratio of 0.5 exhibited superior performance, with Z-0.5c attaining the maximum photocatalytic degradation under UV illumination. Phase analysis indicated that calcination resulted in increased crystallinity, which was associated with improved photocatalytic activity, while solvothermally generated samples preserved nanoscale morphologies that facilitated adsorption. The results underscore the efficacy ofzinc titanate nanocomposites as dual-function materials for wastewater treatment, facilitating fast adsorption and prolonged photocatalytic degradation to enhance dye elimination. This study offers significant insights into the optimization of Zn/Ti ratios and synthesis techniques for improved environmental applications.

从工业废水中有效地去除合成染料仍然是一个重要的环境问题。本文描述了一锅合成钛酸锌纳米复合材料具有双重吸附和光催化性能,通过沉淀/煅烧和溶剂热技术从一个共同的前驱体溶液中实现。以常用的阳离子染料亚甲基蓝(MB)为模型污染物。钛酸锌复合材料具有显著的吸附性能;在没有紫外线照射的情况下,在最初的30分钟内,在所有Zn/Ti比例下,每克材料都能持续吸附4mg MB。Zn/Ti比为0.5的复合材料表现出优异的性能,其中Z-0.5c在UV光照下达到最大的光催化降解效果。相分析表明,煅烧导致结晶度增加,这与光催化活性的提高有关,而溶剂热生成的样品保留了有利于吸附的纳米级形态。结果表明,钛酸锌纳米复合材料作为一种双功能材料,在废水处理中具有快速吸附和长时间光催化降解的双重功效。该研究为优化Zn/Ti比率和改善环境应用的合成技术提供了重要的见解。
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引用次数: 0
Theoretical investigation of the interaction between acrolein (C3H4O) molecule and novel TiAl3-doped MoS2 nanosheets 丙烯醛(C3H4O)分子与新型tial3掺杂MoS2纳米片相互作用的理论研究
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00556-6
Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Soumya V. Menon, Anjan Kumar, Bharti Kumari, Rajni Verma, G. V. Siva Prasad, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ahmed Naser Faisal, Muthna kereem

In the present study, the capability of Al, Si, P doped and novel TiAl3 decorated MoS2 nanosheet for sensing and adsorption of the acrolein molecule has been scrutinized through the periodic density functional theory. The changes in the energy gap after trapping acrolein molecule can be regarded as a positive factor for analyzing the electrical response of the sensor material. The adsorption energies on the doped MoS2 nanosheets are higher than those on the pure nanosheets, indicating the principal influence of doping on the adsorption efficiency of substrate. Among the Al, Si and P doped MoS2 systems, the highest value of adsorption energy (-0.92 eV) was observed for the Si-doped nanosheet. Also, the TiAl3 decorated MoS2 nanosheet exhibits a very strong adsorption effect on the acrolein molecule with considerable energy of -3.76 eV. The charge density differences for the interaction of acrolein with doped MoS2 substrates were analyzed to search for the changes occurred at the adsorption region. Based on the obtained results, we can propose the TiAl3 decorated MoS2 substrates as potential sensors of acrolein molecules.

本研究通过周期密度泛函理论研究了Al、Si、P掺杂和新型TiAl3修饰的MoS2纳米片对丙烯醛分子的传感和吸附能力。捕获丙烯醛分子后能隙的变化可以作为分析传感器材料电响应的积极因素。掺杂二硫化钼纳米片上的吸附能高于纯二硫化钼纳米片上的吸附能,表明掺杂对衬底吸附效率的主要影响。在Al, Si和P掺杂的MoS2体系中,Si掺杂纳米片的吸附能最高(-0.92 eV)。此外,TiAl3修饰的MoS2纳米片对丙烯醛分子具有很强的吸附作用,吸附能量为-3.76 eV。分析了丙烯醛与掺杂二硫化钼衬底相互作用的电荷密度差异,以寻找吸附区发生的变化。基于所获得的结果,我们可以提出TiAl3修饰的MoS2底物作为丙烯醛分子的潜在传感器。
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引用次数: 0
Adsorptive removal of 2,4-dichlorophenol from aqueous solution using micronized oil shale 油页岩微粉吸附去除水中2,4-二氯苯酚
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00570-8
Renáta Rauch, Éva Lukács, Miklós Molnár

This study investigated the utilization of a unique oil shale as a sorbent for the removal of 2,4-dichlorophenol (2,4-DCP) from aqueous solutions. The influence of various process parameters, including the contact time, sorbent/liquid ratio, pH, and temperature, on the sorption process was evaluated. The results indicated the near-complete sorption of 2,4-DCP within 24 h. Favorable sorption was observed either at a sorbent/liquid ratio of 1:10, at elevated temperatures (40 °C), or at lower pH values (pH = 5) within the examined range. The maximum adsorption capacity at 40 °C has the potential to reach up to 20.0 µmol/g. Langmuir, Freundlich, and Sips isotherms were applied to the experimental data, but the Sips isotherm provided a superior fit, suggesting a heterogeneous sorption. Kinetic studies revealed a two-stage process: intraparticle diffusion dominated the initial stage, whereas other rate-limiting mechanisms may have contributed to the second stage. The first- and second-order kinetic models suggested a combined mechanism. According to the thermodynaic study, the adsorption process was spontaneous and exothermic, as indicated by the negative Gibbs free energy change and enthalpy change, which suggest that physisorption predominated. These findings demonstrate the potential of the investigated oil shale as an unconventional and cost-effective sorbent, potentially serving as a substitute for activated carbon in 2,4-DCP removal.

Graphical abstract

本研究研究了利用一种独特的油页岩作为吸附剂,从水溶液中去除2,4-二氯苯酚(2,4- dcp)。考察了接触时间、吸液比、pH、温度等工艺参数对吸附过程的影响。结果表明,2,4- dcp在24 h内几乎完全吸附。在吸附剂/液比为1:10、高温(40°C)或较低的pH值(pH = 5)下均观察到良好的吸附。在40℃条件下的最大吸附量可达20.0µmol/g。Langmuir, Freundlich和Sips等温线应用于实验数据,但Sips等温线提供了更好的拟合,表明非均相吸附。动力学研究揭示了一个两阶段的过程:颗粒内扩散主导了初始阶段,而其他速率限制机制可能对第二阶段有所贡献。一级和二级动力学模型表明了一种复合机理。热力学研究表明,吸附过程为自发的放热过程,由负的吉布斯自由能变化和焓变可知,吸附过程以物理吸附为主。这些发现表明,所研究的油页岩具有作为一种非常规且经济高效的吸附剂的潜力,有可能成为活性炭去除2,4- dcp的替代品。图形抽象
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Adsorption
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