α-Fe中氦泡极限压强的分子动力学模拟

为了深入认识α-Fe中氦泡冲出位错环的微观机制,有必要研究α-Fe中氦泡冲出位错环时的极限压强特性.本文建立金属-氦泡的立方体型代表性体积单元模型,针对8种不同初始半径的球形氦泡,以初始氦空位比为变量,开展分子动力学模拟,得到了各模型中位错环开始形成时的氦泡极限压强和临界氦空位比.研究结果表明:对于无量纲半径介于2—1...     

准立方体α-Fe_2O_3纳米薄膜的紫外和红外光谱研究

采用浸渍提拉法制备了准立方体α-Fe2O3纳米薄膜,利用XRD、AFM、UV-Vis和FT-IR对其表面形貌和谱学性质进行了表征。结果表明,α-Fe2O3单层膜是由粒径约为58nm的粒子排布而成,在568、482和386cm-1处有特征红外吸收峰,在紫外区375nm处存在明显的吸收,为Fe-O间的电子跃迁,其吸光度值与膜层数间的较好线性关系说明在一定的速度下挂膜,可以将氧化铁溶胶中的纳米粒子较好地转移到基片上。     

Stability of liquid crystal systems doped with γ-Fe_2O_3 nanoparticles

In order to explore the stability of a liquid crystal(LC) system doped with γ-Fe_2O_3 nanoparticles, the physical properties(clearing point, dielectric properties), electro-optical properties and residual direct-current voltage(RDCV) of the doped LC system were measured and evaluated at different times. First, the temperature was controlled by precision hot stage, and the clearing point temperature of doped LC was observed and measured by a polarized optical microscope. Using a precision LCR meter, we measured the capacitance-voltage curves of the doped LC system at the temperature of 27℃.The dielectric constant of doped LC was calculated by the dualcell capacitance method. Then, the electro-optical properties of the doped LC system were measured. Finally, the RDCV of the doped LC system was measured and calculated. After five months, the parameters of the doped LC system were re-measured and analyzed under the same conditions to evaluate its stability. The experimental results show that, within five months, the clearing point change rate of doped LC is in the range of 0.24%–1.37%, the change of dielectric anisotropy is in the range of 0.035–0.2, the curves of electro-optical properties are basically fitted, and the change rate of saturated RDCV is about 11.2%, which basically indicate that the LC system doped with γ-Fe_2O_3 nanoparticles has good stability.     

Mössbauer Study of Iron-Containing Carbon Nanotubes

⁵⁷Fe transmission Mössbauer at temperatures between 18 and 298 K and magnetic measurements have been used to characterize Fe-filled carbon nanotubes which were prepared by pyrolisis of Ferrocene + C₆₀ at atmospheric pressure under an Ar atmosphere at 1050°C. The Mössbauer data have shown that the Fe phases encapsulated within the carbon nanotubes are -Fe, Fe₃C and -Fe. The magnetic results are compatible with the Mössbauer data. Taken together the results allow us to propose a simple picture of the distribution of iron phases within the carbon nanotubes which would consist of an -Fe core surrounded by an -Fe shell, finally covered by an Fe₃C layer.     

钛改性对γ-Fe2O3选择催化还原脱硝性能强化机制的分子模拟研究

采用密度泛函理论（DFT）研究了典型过渡金属Ti掺杂改性对γ-Fe₂O₃选择催化还原（NH₃-SCR）脱硝性能强化影响的作用机制。构建了单Ti和双Ti在γ-Fe₂O₃（001）表面的不同Fe位置的掺杂模型，计算了表面掺杂形成能，探讨了O₂、NO和NH₃分子在Ti掺杂前后的γ-Fe₂O₃（001）表面的吸附特性，并进行了反应机理分析。结果表明，单Ti倾向于掺杂在八面体Fe_oct位，双Ti倾向于两个Fe_oct位。Ti的掺杂增强了催化剂表面对O₂的吸附能力，吸附性能随Ti掺杂量增加而增强。单Ti和双Ti的掺杂都抑制了NO以N端在催化剂表面的吸附。Ti能够强化NH₃的吸附，增强了Lewis酸位，有利于SCR反应。Ti的掺杂增大了NO₂生成的反应能垒，降低了γ-Fe₂O₃低温区的SCR反应。Ti的掺杂抑制了NH和N的形成，避免了NH₃的过度氧化，提高NH₃的利用率，有利于SCR反应，并且抑制了通过E-R机理产生的N₂O，具有良好的N₂选择性。Ti的掺杂能够改善γ-Fe₂O₃在NH₃-SCR中还原NO的性能。     

Subsolidus phase relation in the Bi2O3-Fe203-La2O3 system

Bismuth-containing semiconductor material is a hot topic in photocatalysts because of its effective absorption under the visible light. In this paper, we expect to explore a new bismuth-based photocatalyst by studying the subsolidus phase relations of the Bi2O3-Fe2O3-La2O3 system. The X-ray diffraction data shows that in this ternary system the ternary compound does not exist, while seven binary compounds （including one solid solution series Bi1-xLaxO1.5 with 0.167 〈 x 〈 0.339） are obtained and eight compatibility triangles are determined.     

A Metal-Organic-Framework-Derived g-C3N4/α-Fe2O3 Hybrid for Enhanced Visible-Light-Driven Photocatalytic Hydrogen Evolution

As one of the most efficient systems for photocatalytic hydrogen evolution, the Z-Scheme system, consisting of different semiconductors with a reversible donor–acceptor pair, has attracted great attention. Considering the non-toxicity and low cost of photocatalysts, a series of g-C₃N₄/α-Fe₂O₃ hybrids were rationally constructed based on the Z-Scheme mechanism for the first time, using a metal-organic framework template approach that can fine tune the compositions and properties of the hybrids. An optimized hybrid, g-C₃N₄/α-Fe₂O₃-2, exhibited prominent photocatalytic water splitting performance with a visible light response. Under irradiation of visible light (λ>420 nm), the hybrid shows a high durability and superior hydrogen production rate of 2066.2 μmol g⁻¹ h⁻¹ from water splitting, which is approximately three times greater than that of bulk g-C₃N₄ because of the effective separation of photo-excited charge carriers by two narrow band gap semiconductors, tightly coupled with the Z-Scheme structural feature.     

Increase of γ-Fe2O3/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Performance optimization of electrode materials for lithium-ion batteries is one the most important scientific problems. In this paper, we suggest structural design of γ-Fe₂O₃/CNT composite for increase of its quantum capacitance that is required by modern energy storage devices capable of quick transfer or accumulation of energy and ensuring long-term autonomous operation. For this goal, we investigate the specific quantum capacitance of the γ-Fe₂O₃/CNT composites with a different content of maghemite by quantum chemical methods. The content of maghemite is varied by length of CNTs as well as by number of γ-Fe₂O₃ unit cell the weight ratio equals 13.71%, 20.74%, 26.69%, and 34.30%. It is found that the quantum capacitance grows with increasing maghemite concentration. Calculations show that the value of QC at the Fermi level for γ-Fe₂O₃/CNT is correlated with the theoretical specific capacity of the material. Proposed in this work approach to calculating the quantum capacitance with further analysis of its dependence on voltage can be an effective tool for optimizing the content of the composite with the aim of balancing the Faradaic and non-Faradaic component of its functional activity.     

Synthesis of KIT-5 decorated by Bi2S3-Fe3O4 photocatalyst for degradation of parathion pesticide in aqueous media: Offering a degradation model and optimization using response surface methodology (RSM)

In this research, a novel KIT-5/Bi₂S₃-Fe₃O₄ nanocomposite was prepared. The structure and morphology properties of the nanocomposite were well characterized by XRD, FESEM-EDS-mapping, TEM, and N₂ adsorption–desorption. Benefiting from the visible light, the as-prepared KIT-5/Bi₂S₃-Fe₃O₄ nanocomposite exhibit significantly improved photocatalytic performance for the degradation of parathion. The optimum photocatalytic efficiency of KIT-5/Bi₂S₃-Fe₃O₄ nanocomposite was investigated with the central composite design using Design Expert software. The four critical variables affecting parathion degradation such as the concentration of parathion, pH, irradiation time, and amount of KIT-5/Bi₂S₃-Fe₃O₄ nanocatalyst. A polynomial function corresponding to degradation percent was obtained for the experimental data. The results showed that this catalyst has a good performance for the degradation of parathion.