Preparation,structural and photocatalytic activity of Sn/Fe co-doped TiO2 nanoparticles by sol-gel method

Pure and Sn/Fe co-doped (0.2 at.% Sn and 0.6 at.% Fe, 0.6 at.% Sn and 0.2 at.% Fe, 1.0 at.% Sn and 1.0 at.% Fe) TiO₂ nanoparticles were synthesized via a sol-gel method and subsequently calcined at different temperatures. Furthermore, the particles were analyzed by TG-DSC, XRD, TEM, HRTEM, EDS, SAED and UV–Vis for investigating the influences of dopant and calcination temperature on the thermal effect, composition, morphology, energy band gap (E_g) and the degradation efficiency of methyl orange (MO) under various light irradiations respectively. Results indicated that Sn/Fe co-doping inhibited the crystallization transformation from anatase to rutile phase of TiO₂ and decreased the E_g. The increased calcination temperature and Sn/Fe co-doped effect brought about the abnormal grain growth of TiO₂ nanoparticles. 0.6 at.% Sn/0.2 at.% Fe and 1.0 at.% Sn/1.0 at.% Fe co-doped TiO₂ nanoparticles presented better photocatalytic performance than pure and 0.2 at.% Sn/0.6 at.% Fe co-doped TiO₂ nanoparticles under visible light irradiation mainly due to the decreased E_g. On the contrary, 0.2 at.% Sn and 0.6 at.% Fe co-doped TiO₂ nanoparticles calcined at 650 °C showed the most excellent photocatalytic performance under UV light irradiation, which was about twice as large as that of pure TiO₂ possibly due to the formed hybrid structure of anatase and rutile phase as well as the h⁺-mediated decomposition pathway.     

Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates

The influence of heat-treatment temperatures (700 °C, 900°C, 1200 °C) on the phase, physical properties, crystallization rate, and in vitro properties of the solution combustion synthesized silicon-doped calcium phosphates (CaPs) were investigated. The thermodynamic aspects (enthalpy, entropy, and free energy) of the synthesis process and the crystallographic properties of the final samples were first predicted and then confirmed using density functional theory (DFT). Results demonstrated that the crystallization rate was controlled by the fuel(s) type (glycine, citric acid, and urea) and the amounts of Si⁴⁺ ions (0, 0.1, 0.4 mol). The highest calculated crystallization rate values of the un-doped, 0.1, and 0.4 mol Si-doped samples were 64%, 22%, 38%, respectively. The obtained results from the DFT simulation revealed that crystal growth in the direction of c-axis of hydroxyapatite (HAp) structure could change the stability of (001) surface of (HAp). Also, the computational data confirmed the adsorption of Si–OH groups on the (001) surface of HAp during the SCS process with an adsorption energy of 1.53 eV. AFM results in line with DFT simulation showed that the observed change in the surface roughness of Si-doped CaPs from 2 to 8 nm could be related to the doping of Si⁴⁺ ions onto the surface of CaPs. Besides, the theoretical and experimental investigation showed that crystal growth and doping of Si⁴⁺ ions could decrease the activation energy of oxygen reduction reaction (ORR). Furthermore, the results showed that the crystallized HAp structure could have great potential to efficiently reduce oxidative stress in human body.     

Observation of table-like magnetocaloric effect and large refrigerant capacity in Nd6Fe13Pd1–xCux compounds

The table-like magnetocaloric effect is significant for the magnetic refrigeration applications above 20 K based on the Ericsson cycle. Herein, we prepared a series of Nd₆Fe₁₃Pd_1–xCu_x (x = 0.05, 0.1, 0.15) compounds by the arc-melting method. These compounds show the single crystalline phase in the tetragonal Nd₆Fe₁₃Si-type structure with the space group I4/mcm. A magnetic phase transition from ferromagnetism to antiferromagnetism and a metamagnetic transition from the antiferromagnetic state to the ferromagnetic state are observed in each of the compounds. The compounds exhibit table-like magnetocaloric effects with large refrigerant capacities. A constant ΔS_M in a temperature span of 40 K in the Nd₆Fe₁₃Pd_0.85Cu_0.15 compound are observed. For a field change of 0–5 T, the peak values of –ΔS_M for the Nd₆Fe₁₃Pd_0.95Cu_0.05, Nd₆Fe₁₃Pd_0.90Cu_0.10, and Nd₆Fe₁₃Pd_0.85Cu_0.15 compounds are estimated to be 4.8, 4.6 and 4.4 J/(kg·K) with corresponding refrigerant capacity values of 323, 331 and 316 J/kg, respectively. The obtained table-like magnetocaloric effects with large refrigerant capacities as well as fairly small thermal and magnetic hysteresis deem these series of compounds good candidates for single-phase magnetic refrigeration based on the Ericsson cycle.     

Good dielectric performance and broadband dielectric polarization in Ag,Nb co-doped TiO2

Due to the demand of miniaturization and integration for ceramic capacitors in electronic components market, TiO₂-based ceramics with colossal permittivity has become a research hotspot in recent years. In this work, we report that Ag⁺/Nb⁵⁺ co-doped (Ag_1/4Nb_3/4)_xTi_1−xO₂ (ANTOx) ceramics with colossal permittivity over a wide frequency and temperature range were successfully prepared by a traditional solid–state method. Notably, compositions of ANTO0.005 and ANTO0.01 respectively exhibit both low dielectric loss (0.040 and 0.050 at 1 kHz), high dielectric permittivity (9.2 × 10³ and 1.6 × 10⁴ at 1 kHz), and good thermal stability, which satisfy the requirements for the temperature range of application of X9R and X8R ceramic capacitors, respectively. The origin of the dielectric behavior was attributed to five dielectric relaxation phenomena, i.e., localized carriers' hopping, electron–pinned defect–dipoles, interfacial polarization, and oxygen vacancies ionization and diffusion, as suggested by dielectric temperature spectra and valence state analysis via XPS; wherein, electron-pinned defect–dipoles and internal barrier layer capacitance are believed to be the main causes for the giant dielectric permittivity in ANTOx ceramics.     

Relationship of the different Ca sites in the matrix with luminescence properties of orange‒red emitting Li0.04Ca0.96-xSiO3:Smx phosphors

Li_0.04Ca_0.96-xSiO₃:Sm_x orange?red emitting phosphors were synthesized using the sol-gel method. X-ray diffraction, Rietveld refinement of XRD patterns, Fourier transform infrared spectroscopy and ?uorescence spectrophotometry were used to characterize the crystal structure, sites of cationic Ca and luminescence properties of the prepared phosphors. The relationship of the different Ca sites in the matrix with the luminescence properties was analysed. The results indicate that the prepared phosphors reveal a β-CaSiO₃ phase with a monoclinic crystal structure and space Group P21/a. As the Sm³⁺ concentration increases, the unit cell volume of phosphors and the Ca–O band lengths of different Ca sites decrease due to substitution of Ca²⁺ by smaller Sm³⁺ ions. By excitation at 404 nm, Li_0.04Ca_0.96-xSiO₃:Sm_x phosphors exhibit warm orange?red light, corresponding to the electron transitions from ⁴G_5/2 → ⁶H_5/2 (567 nm), ⁴G_5/2 → ⁶H_7/2 (605 nm) and ⁴G_5/2 → ⁶H_9/2 (651 nm) of Sm³⁺. The concentration quenching phenomenon appears at Sm³⁺ concentrations beyond 0.02. The refinement results demonstrate that three cationic Ca sites, named Ca1, Ca2 and Ca3, exist in the β-CaSiO₃ host lattice. The Ca²⁺ ions at Ca1 and Ca2 sites are coordinated with six oxygen ions, leading to the same coordination number (CN). The Ca²⁺ ion located at Ca3 site has seven coordination numbers. The Ca1 site possesses a smaller lattice distortion and better symmetry than those of Ca2 and Ca3 sites. However, the Ca3 site exhibits the largest lattice distortion and poor symmetry. The Sm³⁺ present in symmetric Ca1 sites in the matrix illustrates the strong emission intensity, long luminescence lifetimes and good thermal stability.     

Solvothermal synthesis of zirconia nanomaterials: Latest developments and future

Due to excellent mechanical properties, thermal stability and catalytic characteristics, zirconia is considered as the most important ceramic materials. Different crystal forms make zirconia play a huge role in solid electrolyte fuel cells, catalysts, thermal barrier coatings, denture materials, mobile phone backplanes, etc. The purpose of this paper is to provide a comprehensive review about solvothermal synthesis of nano-zirconia. Firstly, the reactors and systems of solvothermal synthesis in recent years are introduced. Especially, the advancement of continuously flowing microreactors and field-coupled systems are analyzed. Secondly, influencing factors of zirconia solvothermal synthesis are discussed. In addition, solvent effects on the synthesis of nano-zirconia products are clarified, and suggestions for solvent selection are given. Furthermore, the design and mechanism of solvothermal synthesis of zero-, one-, two-and three-dimensional zirconia nanostructures are revealed. Simultaneously, experimental methods and kinetic studies are summarized. Finally, potential applications and challenges are presented for future research directions.     

Two Methods,One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses

In lead optimization, protein crystallography is an indispensable tool to analyze drug binding. Binding modes and non-covalent interaction inventories are essential to design follow-up synthesis candidates. Two protocols are commonly applied to produce protein–ligand complexes: cocrystallization and soaking. Because of its time and cost effectiveness, soaking is the more popular method. Taking eight ligand hinge binders of protein kinase A, we demonstrate that cocrystallization is superior. Particularly for flexible proteins, such as kinases, and larger ligands cocrystallization captures more reliable the correct binding pose and induced protein adaptations. The geometrical discrepancies between soaking and cocrystallization appear smaller for fragment-sized ligands. For larger flexible ligands that trigger conformational changes of the protein, soaking can be misleading and underestimates the number of possible polar interactions due to inadequate, highly impaired positions of protein amino-acid side and main chain atoms. Thus, if applicable cocrystallization should be the gold standard to study protein–ligand complexes.     

电网设备线夹开裂原因

某电力公司变电站用铝合金设备线夹在运行过程发生批次开裂事故,通过宏观观察、断口分析、化学成分分析、力学性能测试、冷冻模拟试验等方法,对设备线夹的开裂原因和开裂机理进行了分析。结果表明:设备线夹焊缝存在焊接缺陷,导致焊缝强度下降;设备线夹接线管底部存在积水空间,寒冷天气下积水结冰,体积膨胀,使焊缝承受设计工况外的负载而过载开裂,造成了线夹开裂。     

One-step synthesis of t-ZrO2 from Zircon using magnesium-calcium minerals as stabilizers

Stabling crystal structure at room temperature is a classic problem in the study of Zirconium dioxide (ZrO₂). However, there are few investigations on making tetragonal zirconia (t-ZrO₂) in one step at a low cost. In this research, t-ZrO₂ is synthesized using a one-step high-temperature solid-state sintering technique with magnesite, dolomite, and limestone as stabilizers and zircon as the raw material. The most suitable stabilizers and reaction conditions are determined, and the mechanism of zirconia structure stabilization is explored. The findings suggest that magnesite has the lowest effect as a crystal structure stabilizer, whereas dolomite and limestone are pretty close, but dolomite introduces more impurities. The ideal reaction conditions were 60% mol limestone at 1500 °C. The stabilization mechanism is zirconia gap correction, according to XRD and EPR data. The characterization of the SEM demonstrates that the heat treatment temperature and stabilizer had little effect on the morphology of t-ZrO₂. When limestone was introduced throughout the process, EDS data revealed that some amorphous silicon-calcium compounds occurred in the product. The focus of follow-up work will be on how to lessen the impact in this area. This research offers vital reference value for reducing the cost of the synthetic t-ZrO₂ process.