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Hydrothermal synthesis of zinc molybdates (α-ZnMoO4) nanoparticles and its applications of supercapacitor and photocatalytic performances 钼酸锌(α-ZnMoO4)纳米粒子的水热合成及其在超级电容器和光催化性能方面的应用
Pub Date : 2024-02-12 DOI: 10.1515/zpch-2023-0531
P. Elayarani, Thiyagarajan Sumathi, G. Sivakumar, Selvam Pragadeswaran, Selvakumar Suthakaran, Subbarayan Sathiyamurthy, Jayasree Seshadhri, Manikandan Ayyar, Markasagayam Visagamani Arularasu
The rational construction and design of nanostructured materials have a significant impact on the fabrication of high-performance electrode materials, which have attracted considerable interest in an effort to enhance the reliability and efficiency of energy storage devices. In this study, the α-ZnMoO4 nanoparticles were successfully prepared by facile hydrothermal method and the influence of various hydrothermal reaction times on structural, morphological, optical and electrochemical properties were studied. XRD analysis illustrated that α-ZnMoO4 nanoparticles exhibited anorthic crystal structure and the average crystallite size was 42 nm. FESEM images changed from a cubic structure to plate-like structures depending on reaction times. HRTEM analysis revealed that prepared sample showed a plate-like structure and the SAED pattern exhibited a polycrystalline nature. The FTIR spectrum confirmed the presence of vibrational molecules in α-ZnMoO4 nanoparticles. The BET and XPS measurements showed the α-ZnMoO4 nanoparticles were mesoporous and had Zn2+ and Mo6+ oxidation states, respectively. From UV–Visible spectra, a better spectral selectivity region was observed at higher reaction times, and the bandgap values were decreased from 2.73 to 2.48 eV. In photocatalytic studies, RhB dye was used as an organic pollutant and achieved a degradation efficiency of 85 % at an optimized reaction time of 24 h. For electrochemical performances, the prepared electrode material showed maximum specific capacitance values of 165 F g−1 and 110 F g−1 for cyclic voltammetry and galvanoststic charge-discharge analysis, respectively.
纳米结构材料的合理构建和设计对高性能电极材料的制备具有重要影响,在提高储能装置的可靠性和效率方面引起了广泛关注。本研究采用简便的水热法成功制备了 α-ZnMoO4 纳米粒子,并研究了不同水热反应时间对其结构、形貌、光学和电化学性能的影响。XRD 分析表明,α-ZnMoO4 纳米粒子呈现正方晶体结构,平均晶粒尺寸为 42 nm。根据反应时间的不同,FESEM 图像从立方结构变为板状结构。HRTEM 分析表明制备的样品呈板状结构,SAED 图样显示出多晶性质。傅立叶变换红外光谱证实了 α-ZnMoO4 纳米粒子中存在振动分子。BET 和 XPS 测量表明,α-ZnMoO4 纳米粒子是介孔的,分别具有 Zn2+ 和 Mo6+ 氧化态。紫外-可见光谱显示,反应时间越长,光谱选择性越好,带隙值从 2.73 eV 下降到 2.48 eV。在光催化研究中,以 RhB 染料作为有机污染物,在 24 小时的优化反应时间内,降解效率达到 85%。在电化学性能方面,所制备的电极材料在循环伏安法和电化学充放电分析中的最大比电容值分别为 165 F g-1 和 110 F g-1。
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引用次数: 0
Experimental investigation of structural, morphological, and optical characteristics of SrTiO3 nanoparticles using a shock tube for photocatalytic applications 利用冲击管对用于光催化应用的 SrTiO3 纳米粒子的结构、形态和光学特性进行实验研究
Pub Date : 2024-02-09 DOI: 10.1515/zpch-2023-0486
Surendhar Sakthivel, Sivaprakash Paramasivam, Periyasamy Velusamy, J. Jerries Infanta, Venkatesan Ragavendran, J. Mayandi, Sonachalam Arumugam, Ikhyun Kim
We investigated the role of dynamic shock waves in perovskite SrTiO3 (STO) material. XRD, FE-SEM, EDAX, FTIR, UV-DRS, XPS, and Raman spectroscopy were all used to examine the title material. When perovskite sample was loaded with shocks, its diffraction pattern did not show any crystal structure changes. The FE-SEM results suggest that the grain size increased linearly with the number of shocks. We used energy-dispersive X-ray spectroscopy to perform elemental analysis; results confirmed that SrTiO3 NPs were indeed present. Although the impulse of the shock wave changed the optical characteristics, it did not affect the molecular structure. To find the optical band gap energies of untreated and shocked NPs, Tauc plot relationships were used. The band-gap energies got smaller as the shock pulse became more substantial. The impact of shock waves caused oxygen vacancies and surface defects, lowering band gap energy. The test for photocatalytic testing showed that SrTiO3 NPs that are loaded with shock waves worked much better when they were exposed to visible light. The characteristics, including stress, strain, and bond length, were found to significantly influence photocatalytic applications. In addition, attempts were made to provide a viewpoint for future study. Overall, the objective of this research was to provide valuable insights for experts engaged in the field of SrTiO3.
我们研究了动态冲击波在包晶 SrTiO3 (STO) 材料中的作用。我们使用了 XRD、FE-SEM、EDAX、傅立叶变换红外光谱、UV-DRS、XPS 和拉曼光谱来研究该材料。当包晶石样品受到冲击时,其衍射图样未显示出任何晶体结构变化。FE-SEM 结果表明,晶粒尺寸随冲击次数的增加而线性增大。我们使用能量色散 X 射线光谱进行元素分析,结果证实确实存在 SrTiO3 NPs。虽然冲击波的脉冲改变了光学特性,但并不影响分子结构。为了找到未经处理和经过冲击的氮氧化物的光带隙能,我们使用了陶克图关系。带隙能量随着冲击脉冲的增加而变小。冲击波的影响造成了氧空位和表面缺陷,从而降低了带隙能。光催化测试表明,加载了冲击波的 SrTiO3 NPs 在可见光照射下效果更好。研究发现,应力、应变和键长等特性会对光催化应用产生重大影响。此外,还试图为今后的研究提供一个视角。总之,这项研究的目的是为从事 SrTiO3 领域研究的专家提供有价值的见解。
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引用次数: 0
Investigating the impact of sodium (Na) dopant on the structural, morphological, optical, and magnetic properties of LaPrSrMnO3 perovskite nanoflakes 研究钠(Na)掺杂剂对 LaPrSrMnO3 包晶纳米片的结构、形态、光学和磁学特性的影响
Pub Date : 2024-02-09 DOI: 10.1515/zpch-2023-0490
Padmavathi Srinivasan, Jhelai Sahadevan, Esakki Muthu Sankaran, Ikhyun Kim, Viji Arangarasan, Sivaprakash Paramasivam
Here we report the structural, optical and magnetic properties of La0.4Pr0.25Na x Sr0.35−x MnO3 (x = 0, 0.05, and 0.1) synthesized using ball milling method. After milling, the precursors are calcinated at 1,200 °C for 12 h. The phase purity, crystal structure, lattice parameter, and crystallite size of the samples were determined using X‐ray diffraction (XRD). The peaks from XRD provide the perovskite hexagonal structure with an R 3 ‾ $overline{3}$ c space group. Surface morphology shows the recreation of spherical structure to nanoflakes/layered structures. The ultraviolet-visible diffused reflectance spectroscopy (UV–vis DRS) study indicates that the decrease in the band gap is observed with the increase of Na content. The intensity of the luminescence peak decreases progressively with the increase of Na doping. The room temperature (RT) magnetization of the samples reveals weak ferromagnetism and shows a novel vertical shift in magnetization at room temperature.
我们在此报告采用球磨法合成的 La0.4Pr0.25Na x Sr0.35-x MnO3(x = 0、0.05 和 0.1)的结构、光学和磁学特性。研磨后,前驱体在 1,200 °C 煅烧 12 小时。利用 X 射线衍射 (XRD) 测定了样品的相纯度、晶体结构、晶格参数和晶粒大小。X 射线衍射的峰值为包晶六方结构,具有 R 3 ‾ $overline{3}$ c 空间群。表面形貌显示了球形结构到纳米片/层状结构的再现。紫外-可见扩散反射光谱(UV-vis DRS)研究表明,随着 Na 含量的增加,带隙有所减小。随着 Na 掺杂量的增加,发光峰的强度逐渐降低。样品的室温(RT)磁化显示出弱铁磁性,并在室温下出现了新的磁化垂直移动。
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引用次数: 0
Investigating the impact of sodium (Na) dopant on the structural, morphological, optical, and magnetic properties of LaPrSrMnO3 perovskite nanoflakes 研究钠(Na)掺杂剂对 LaPrSrMnO3 包晶纳米片的结构、形态、光学和磁学特性的影响
Pub Date : 2024-02-09 DOI: 10.1515/zpch-2023-0490
Padmavathi Srinivasan, Jhelai Sahadevan, Esakki Muthu Sankaran, Ikhyun Kim, Viji Arangarasan, Sivaprakash Paramasivam
Here we report the structural, optical and magnetic properties of La0.4Pr0.25Na x Sr0.35−x MnO3 (x = 0, 0.05, and 0.1) synthesized using ball milling method. After milling, the precursors are calcinated at 1,200 °C for 12 h. The phase purity, crystal structure, lattice parameter, and crystallite size of the samples were determined using X‐ray diffraction (XRD). The peaks from XRD provide the perovskite hexagonal structure with an R 3 ‾ $overline{3}$ c space group. Surface morphology shows the recreation of spherical structure to nanoflakes/layered structures. The ultraviolet-visible diffused reflectance spectroscopy (UV–vis DRS) study indicates that the decrease in the band gap is observed with the increase of Na content. The intensity of the luminescence peak decreases progressively with the increase of Na doping. The room temperature (RT) magnetization of the samples reveals weak ferromagnetism and shows a novel vertical shift in magnetization at room temperature.
我们在此报告采用球磨法合成的 La0.4Pr0.25Na x Sr0.35-x MnO3(x = 0、0.05 和 0.1)的结构、光学和磁学特性。研磨后,前驱体在 1,200 °C 煅烧 12 小时。利用 X 射线衍射 (XRD) 测定了样品的相纯度、晶体结构、晶格参数和晶粒大小。X 射线衍射的峰值为包晶六方结构,具有 R 3 ‾ $overline{3}$ c 空间群。表面形貌显示了球形结构到纳米片/层状结构的再现。紫外-可见扩散反射光谱(UV-vis DRS)研究表明,随着 Na 含量的增加,带隙有所减小。随着 Na 掺杂量的增加,发光峰的强度逐渐降低。样品的室温(RT)磁化显示出弱铁磁性,并在室温下出现了新的磁化垂直移动。
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引用次数: 0
Experimental investigation of structural, morphological, and optical characteristics of SrTiO3 nanoparticles using a shock tube for photocatalytic applications 利用冲击管对用于光催化应用的 SrTiO3 纳米粒子的结构、形态和光学特性进行实验研究
Pub Date : 2024-02-09 DOI: 10.1515/zpch-2023-0486
Surendhar Sakthivel, Sivaprakash Paramasivam, Periyasamy Velusamy, J. Jerries Infanta, Venkatesan Ragavendran, J. Mayandi, Sonachalam Arumugam, Ikhyun Kim
We investigated the role of dynamic shock waves in perovskite SrTiO3 (STO) material. XRD, FE-SEM, EDAX, FTIR, UV-DRS, XPS, and Raman spectroscopy were all used to examine the title material. When perovskite sample was loaded with shocks, its diffraction pattern did not show any crystal structure changes. The FE-SEM results suggest that the grain size increased linearly with the number of shocks. We used energy-dispersive X-ray spectroscopy to perform elemental analysis; results confirmed that SrTiO3 NPs were indeed present. Although the impulse of the shock wave changed the optical characteristics, it did not affect the molecular structure. To find the optical band gap energies of untreated and shocked NPs, Tauc plot relationships were used. The band-gap energies got smaller as the shock pulse became more substantial. The impact of shock waves caused oxygen vacancies and surface defects, lowering band gap energy. The test for photocatalytic testing showed that SrTiO3 NPs that are loaded with shock waves worked much better when they were exposed to visible light. The characteristics, including stress, strain, and bond length, were found to significantly influence photocatalytic applications. In addition, attempts were made to provide a viewpoint for future study. Overall, the objective of this research was to provide valuable insights for experts engaged in the field of SrTiO3.
我们研究了动态冲击波在包晶 SrTiO3 (STO) 材料中的作用。我们使用了 XRD、FE-SEM、EDAX、傅立叶变换红外光谱、UV-DRS、XPS 和拉曼光谱来研究该材料。当包晶石样品受到冲击时,其衍射图样未显示出任何晶体结构变化。FE-SEM 结果表明,晶粒尺寸随冲击次数的增加而线性增大。我们使用能量色散 X 射线光谱进行元素分析,结果证实确实存在 SrTiO3 NPs。虽然冲击波的脉冲改变了光学特性,但并不影响分子结构。为了找到未经处理和经过冲击的氮氧化物的光带隙能,我们使用了陶克图关系。带隙能量随着冲击脉冲的增加而变小。冲击波的影响造成了氧空位和表面缺陷,从而降低了带隙能。光催化测试表明,加载了冲击波的 SrTiO3 NPs 在可见光照射下效果更好。研究发现,应力、应变和键长等特性会对光催化应用产生重大影响。此外,还试图为今后的研究提供一个视角。总之,这项研究的目的是为从事 SrTiO3 领域研究的专家提供有价值的见解。
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引用次数: 0
Facile synthesis of MnO2 nanoparticles for the removal of cationic dye 轻松合成用于去除阳离子染料的 MnO2 纳米粒子
Pub Date : 2024-02-05 DOI: 10.1515/zpch-2023-0467
Pushparaj Gowthami, Subramanian Rohith Susi Kumar, G. Kalaiarasi, Arumugam Kosiha, Lakshminarayanan Srimathi Priya, Mohamed H. Mahmoud, Hassan Fouad, Abuzar Ansari
MnO2 NPs were synthesized from Delonix elata leaves extract act as a capping and reducing agent by green synthesis process. The synthesized MnO2 NPs were characterized by different spectroscopic techniques such as IR, UV-Vis, SEM and XRD analyses. The UV spectrum of synthesized MnO2 NPs revealed optical properties at 340 nm. The XRD pattern of MnO2 NPs exhibited the crystallite size to be in the range of 20 nm and shows the amorphous structure. The morphological geographies of MnO2 NPs are spherical and faintly agglomerated. The FT-IR spectrum of MnO2 NPs spectacles stretching vibration of Mn–O at 510 cm−1 confirmed the formation of MnO2 NPs. MnO2 is superior photo degradation for methylene blue which is extant in the textile industries and it has an unlimited potential application in wastewater treatment.
通过绿色合成工艺,以 Delonix elata 叶提取物为封盖剂和还原剂合成了 MnO2 NPs。通过不同的光谱技术,如红外光谱、紫外可见光谱、扫描电镜和 XRD 分析,对合成的 MnO2 NPs 进行了表征。合成的 MnO2 NPs 的紫外光谱在 340 纳米波长处显示出光学特性。MnO2 NPs 的 XRD 图谱显示其结晶尺寸在 20 纳米范围内,呈无定形结构。MnO2 NPs 的形态特征为球形和微弱团聚。MnO2 NPs 的傅立叶变换红外光谱证实了 MnO2 NPs 的形成。MnO2 对纺织工业中普遍存在的亚甲基蓝具有优异的光降解性能,在废水处理方面具有无限的应用潜力。
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引用次数: 0
Facile hydrothermally grown cobalt oxide (Co3O4) nanostructures and their electrochemical performances 便捷的水热法生长氧化钴(Co3O4)纳米结构及其电化学性能
Pub Date : 2024-02-05 DOI: 10.1515/zpch-2023-0440
K. Athira, S. Dhanapandian, Selvakumar Suthakaran, Sivadasan Shobika, Krishnan Yogalakshmi, Manikandan Ayyar, Munawar Iqbal
In this study, pure cobalt oxide (Co3O4) nanoparticles were synthesized using a simple hydrothermal approach. The effect of the reducing agent and reaction temperatures of the prepared products were examined. Co3O4 is formed in the as-synthesized sample, at reaction temperature 190 °C was observed in the XRD pattern. The XPS survey scan spectrum showed the distinctive peaks of the Co and O elements and their valence states. FESEM and HRTEM revealed the particles as cubical in nature. Peak associated with the elements Co and O on the EDAX spectrum demonstrated the purity of the nanoparticles. Three electrode setups were used to measure the electrochemical properties of the synthesized nanoparticles. DTA curve corresponding exothermic peak at 225 °C and the crystallization of the final product was attributed for the third weight loss of 1.5 % in the temperature range of 280 °C to 450 °C. Formation of Co3O4 was confirmed by the observed XRD diffraction peaks at 2θ = 36.83°, 59.82°, and 65.30°, which correspond to h k l planes (311), (511) and (440), respectively. The high-resolution Co2p spectra showed two prominent spin-orbital peaks, 2p1/2 and 2p3/2, at 796.37 eV and 781.81 eV, respectively. The increase in temperature causes the particle size to grow ranges between 20 and 70 nm and the average particle size distribution in the TEM image is 42 nm. The integral area of the CV curve was measured during the CV measurement and as the as-prepared Co3O4 electrode displays specific capacitance values of 154, 126, 81, 65, and 49 Fg−1 at various scan rates of 10, 20, 50, 70, and 100 mVs−1, respectively.
本研究采用简单的水热法合成了纯氧化钴(Co3O4)纳米粒子。研究了还原剂和反应温度对制备产物的影响。从 XRD 图谱中可以观察到,在反应温度为 190 ℃ 时,合成样品中形成了 Co3O4。XPS 扫描光谱显示了 Co 和 O 元素的独特峰值及其价态。FESEM 和 HRTEM 显示颗粒呈立方体。EDAX 光谱上与 Co 和 O 元素相关的峰值证明了纳米颗粒的纯度。使用三种电极设置来测量合成纳米粒子的电化学特性。DTA 曲线在 225 °C 处出现相应的放热峰,在 280 °C 至 450 °C 的温度范围内,最终产品的第三次重量损失为 1.5%,这归因于最终产品的结晶。在 2θ = 36.83°、59.82°和 65.30°处观察到的 XRD 衍射峰证实了 Co3O4 的形成,这些衍射峰分别对应于 h k l 平面 (311)、(511) 和 (440)。高分辨率 Co2p 光谱显示出两个突出的自旋轨道峰,即 2p1/2 和 2p3/2 峰,分别位于 796.37 eV 和 781.81 eV。温度的升高导致粒径在 20 纳米到 70 纳米之间增长,TEM 图像中的平均粒径分布为 42 纳米。在 CV 测量过程中测量了 CV 曲线的积分面积,在 10、20、50、70 和 100 mVs-1 的不同扫描速率下,制备的 Co3O4 电极的比电容值分别为 154、126、81、65 和 49 Fg-1。
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引用次数: 0
Facile hydrothermally grown cobalt oxide (Co3O4) nanostructures and their electrochemical performances 便捷的水热法生长氧化钴(Co3O4)纳米结构及其电化学性能
Pub Date : 2024-02-05 DOI: 10.1515/zpch-2023-0440
K. Athira, S. Dhanapandian, Selvakumar Suthakaran, Sivadasan Shobika, Krishnan Yogalakshmi, Manikandan Ayyar, Munawar Iqbal
In this study, pure cobalt oxide (Co3O4) nanoparticles were synthesized using a simple hydrothermal approach. The effect of the reducing agent and reaction temperatures of the prepared products were examined. Co3O4 is formed in the as-synthesized sample, at reaction temperature 190 °C was observed in the XRD pattern. The XPS survey scan spectrum showed the distinctive peaks of the Co and O elements and their valence states. FESEM and HRTEM revealed the particles as cubical in nature. Peak associated with the elements Co and O on the EDAX spectrum demonstrated the purity of the nanoparticles. Three electrode setups were used to measure the electrochemical properties of the synthesized nanoparticles. DTA curve corresponding exothermic peak at 225 °C and the crystallization of the final product was attributed for the third weight loss of 1.5 % in the temperature range of 280 °C to 450 °C. Formation of Co3O4 was confirmed by the observed XRD diffraction peaks at 2θ = 36.83°, 59.82°, and 65.30°, which correspond to h k l planes (311), (511) and (440), respectively. The high-resolution Co2p spectra showed two prominent spin-orbital peaks, 2p1/2 and 2p3/2, at 796.37 eV and 781.81 eV, respectively. The increase in temperature causes the particle size to grow ranges between 20 and 70 nm and the average particle size distribution in the TEM image is 42 nm. The integral area of the CV curve was measured during the CV measurement and as the as-prepared Co3O4 electrode displays specific capacitance values of 154, 126, 81, 65, and 49 Fg−1 at various scan rates of 10, 20, 50, 70, and 100 mVs−1, respectively.
本研究采用简单的水热法合成了纯氧化钴(Co3O4)纳米粒子。研究了还原剂和反应温度对制备产物的影响。从 XRD 图谱中可以观察到,在反应温度为 190 ℃ 时,合成样品中形成了 Co3O4。XPS 扫描光谱显示了 Co 和 O 元素的独特峰值及其价态。FESEM 和 HRTEM 显示颗粒呈立方体。EDAX 光谱上与 Co 和 O 元素相关的峰显示了纳米颗粒的纯度。使用三种电极设置来测量合成纳米粒子的电化学特性。DTA 曲线在 225 °C 处出现相应的放热峰,在 280 °C 至 450 °C 的温度范围内,最终产品的第三次重量损失为 1.5%,这归因于最终产品的结晶。在 2θ = 36.83°、59.82°和 65.30°处观察到的 XRD 衍射峰证实了 Co3O4 的形成,这些衍射峰分别对应于 h k l 平面 (311)、(511) 和 (440)。高分辨率 Co2p 光谱显示出两个突出的自旋轨道峰,即 2p1/2 和 2p3/2 峰,分别位于 796.37 eV 和 781.81 eV。温度的升高导致粒径在 20 纳米到 70 纳米之间增长,TEM 图像中的平均粒径分布为 42 纳米。在 CV 测量过程中测量了 CV 曲线的积分面积,在 10、20、50、70 和 100 mVs-1 的不同扫描速率下,制备的 Co3O4 电极的比电容值分别为 154、126、81、65 和 49 Fg-1。
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引用次数: 0
Facile synthesis of MnO2 nanoparticles for the removal of cationic dye 轻松合成用于去除阳离子染料的 MnO2 纳米粒子
Pub Date : 2024-02-05 DOI: 10.1515/zpch-2023-0467
Pushparaj Gowthami, Subramanian Rohith Susi Kumar, G. Kalaiarasi, Arumugam Kosiha, Lakshminarayanan Srimathi Priya, Mohamed H. Mahmoud, Hassan Fouad, Abuzar Ansari
MnO2 NPs were synthesized from Delonix elata leaves extract act as a capping and reducing agent by green synthesis process. The synthesized MnO2 NPs were characterized by different spectroscopic techniques such as IR, UV-Vis, SEM and XRD analyses. The UV spectrum of synthesized MnO2 NPs revealed optical properties at 340 nm. The XRD pattern of MnO2 NPs exhibited the crystallite size to be in the range of 20 nm and shows the amorphous structure. The morphological geographies of MnO2 NPs are spherical and faintly agglomerated. The FT-IR spectrum of MnO2 NPs spectacles stretching vibration of Mn–O at 510 cm−1 confirmed the formation of MnO2 NPs. MnO2 is superior photo degradation for methylene blue which is extant in the textile industries and it has an unlimited potential application in wastewater treatment.
通过绿色合成工艺,以 Delonix elata 叶提取物为封盖剂和还原剂合成了 MnO2 NPs。通过不同的光谱技术,如红外光谱、紫外可见光谱、扫描电镜和 XRD 分析,对合成的 MnO2 NPs 进行了表征。合成的 MnO2 NPs 的紫外光谱在 340 纳米波长处显示出光学特性。MnO2 NPs 的 XRD 图谱显示其结晶尺寸在 20 纳米范围内,呈无定形结构。MnO2 NPs 的形态特征为球形和微弱团聚。MnO2 NPs 的傅立叶变换红外光谱证实了 MnO2 NPs 的形成。MnO2 对纺织工业中普遍存在的亚甲基蓝具有优异的光降解性能,在废水处理方面具有无限的应用潜力。
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引用次数: 0
Detection of C6H6, CO2, and H2S gases on arsenic (As) and cobalt (Co) doped quantum dots (QDs) nanostructured materials 砷 (As) 和钴 (Co) 掺杂量子点 (QDs) 纳米结构材料上的 C6H6、CO2 和 H2S 气体检测
Pub Date : 2024-01-15 DOI: 10.1515/zpch-2023-0451
B. Inah, Emmanuel E. D. Okon, Bitrus H. Andrew, Maxell-Borjor A. Eba, Henry O. Edet, T. Unimuke, T. Gber, E. Agwamba, I. Benjamin, Adedapo S. Adeyinka, H. Louis
Abstract Gas sensors exhibit significant potential due to their widespread use in various applications, such as food packaging, indoor air quality assessment, and real-time monitoring of man-made gas emissions to mitigate global warming. The utilization of nanostructured materials for sensor and adsorbent surfaces has seen remarkable growth over time, though substantial efforts are still needed to develop more efficient adsorbents. Consequently, this study investigates the viability of metal-doped quantum dots (QDs) as prospective gas-sensing and adsorption materials. Density functional theory (DFT) calculations employing the 6-311 + G(d,p) basis set and three functionals (B3LYP, B3LYP-GD3(BJ), and ɷB97XD) were utilized for this investigation. Three environmentally and health-significant gases (C6H6, CO2, and H2S) were chosen as adsorbates on arsenic (As) and cobalt (Co) functionalized QDs to assess the performance and sensing capabilities of resulting QD surfaces. The analysis encompassed computation of adsorption energy, thermodynamic properties, non-covalent interactions, natural bond orbital analysis, and other topological aspects for both the surfaces and gases. The outcomes indicate that the GP_As functionalized surface exhibits a lower energy gap, rendering it more reactive and sensitive toward the respective gases (C6H6, CO2, and H2S). Moreover, the calculated adsorption energies of the investigated systems indicate thermodynamic favorability and spontaneity. Notably, our findings suggest that QD_As surfaces possess superior adsorption potential for H2S compared to the other gases examined; nonetheless, all studied QD surfaces demonstrate significant adsorption capacities for C6H6, CO2, and H2S gases.
摘要 气体传感器在食品包装、室内空气质量评估和实时监测人造气体排放以减缓全球变暖等各种应用中得到广泛应用,因而具有巨大的潜力。随着时间的推移,将纳米结构材料用于传感器和吸附剂表面的研究取得了显著的进展,但仍需付出巨大努力才能开发出更高效的吸附剂。因此,本研究探讨了掺金属量子点(QDs)作为前瞻性气体传感和吸附材料的可行性。本研究采用 6-311 + G(d,p) 基集和三种函数(B3LYP、B3LYP-GD3(BJ) 和 ɷB97XD)进行密度泛函理论(DFT)计算。选择了三种对环境和健康有重要影响的气体(C6H6、CO2 和 H2S)作为砷(As)和钴(Co)官能化 QD 的吸附剂,以评估所产生的 QD 表面的性能和传感能力。分析包括计算表面和气体的吸附能、热力学性质、非共价相互作用、天然键轨道分析和其他拓扑学方面。结果表明,GP_As 功能化表面的能隙较低,因此对相应气体(C6H6、CO2 和 H2S)的反应性和敏感性较高。此外,所研究体系的计算吸附能表明了热力学的有利性和自发性。值得注意的是,我们的研究结果表明,与所研究的其他气体相比,QD_As 表面对 H2S 具有更高的吸附潜力;尽管如此,所有研究的 QD 表面对 C6H6、CO2 和 H2S 气体都具有显著的吸附能力。
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引用次数: 0
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Zeitschrift für Physikalische Chemie
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