In this work, the composition-dependent point defect types and formation energies of RE2Hf2O7 (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO2 excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE2O3 excess. The energy barriers for the migration along the VO48f - VO48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity. 相似文献
Removal of imidacloprid and acetamiprid in tea infusions by microfiltration membrane using dead‐end model was investigated in the present study. The results showed that microfiltration significantly promoted the removal of both pesticides (P < 0.05) in tea infusions. Furthermore, the extent of removal was strongly influenced by the pore size of membrane, operational pressure and the concentrations of tea infusions. The initial concentration of imidacloprid and acetamiprid showed no significant effect on their removal rates. The maximum removal rates were 79.7% for imidacloprid and 81.9% acetamiprid. The changes in major chemical components of tea infusions after microfiltration were evaluated. The results indicated that microfiltration caused no considerable changes in total polyphenols and total free amino acids, and small but statistically significant losses (6.3–18.0%) of eight catechins and three methylxanthines when filtration volume reached to 200 mL. The present study validated the application of microfiltration as a potentially feasible and promising method for the removal of imidacloprid and acetamiprid residues from tea infusions. 相似文献
In the process of reconstructing a historical event such as a rock concert only from video, the reconstruction of faces and expressions of the musicians is obviously important. However, in the process of rebuilding appearance, because of the low quality of the video of the recorded concert, the result of the reconstruction may be far from the real appearance. In this paper, a robust 3D face reconstruction application is described that can be applied to a video recording. The application first uses DeblurGAN program to run anti-ambiguity calculation and removes the ambiguity in the concert video. Then, the super-resolution program is used to enlarge every frame of the concert video by four times, thus making every frame of the video clearer. Finally, the 3D faces are obtained after 3D reconstruction of the processed video frames via the 3DMM_CNN program.
Ceramics with mullite whiskers were prepared from coal fly ash and Al2O3 raw materials, with AlF3 used as an additive. The phase structures and microstructures of the ceramics were identified via X-ray diffraction and scanning electron microscopy, respectively. The results show that pickling of coal fly ash is an effective method for enhancing the flexural strength of ceramics. Sintering temperature and AlF3 addition were also key factors influencing the creation of ideal ceramics. The ceramic made from pickled coal fly ash, 6?wt% AlF3, and sintered at 1200?°C, exhibited the highest flexural strength of 59.1?MPa, and had a bulk density of 1.32?g/cm3 and porosity of 26.8%. The results show that ceramic materials made under these conditions are ideal candidates for manufacturing ceramic proppants for the exploitation of unconventional oil and gas resources. 相似文献
It was well known that solvent effect plays a very important role in the catalytic reaction. There are many theoretical studies on the solvent effect in homogeneous catalysis while there are few theoretical studies on the solvent effect in the heterogeneous catalytic reaction and there has been no work to investigate the solvent effect on furfural transformation in heterogeneous catalysis. In the present work, both the density functional calculations and the microkinetic analysis were performed to study the selective hydrogenation of furfural over Pt(111) in the presence of methanol as well as toluene and compared with that in the gas condition. The present results indicated that the methanol can enhance the adsorption strength of furfural and other oxygen-containing reaction species due to its relatively strong polarity properties and this can be a main reason for solvent-induced high activity and selectivity. Another reason is that reaction paths study showed that the presence of methanol solvent makes the dehydrogenation of furfural less thermochemical due to the fact that furfural is more stabilized than that of dehydrogenation species, and methanol also has an inhibition effect on the dehydrogenation of furfural in the kinetic aspect, and further energetic span theory proves highest activity and selectivity for hydrogenation in methanol solvent of vapor, methanol and toluene. Moreover, microkinetic model simulation demonstrated that the activity and selectivity of hydrogenation in methanol is both higher than that in vapor and toluene. The much higher activity in methanol is due to the stabilized adsorbed reactants in the surface, which leads to a higher surface coverage of furfural. It might be proposed based on the present work that a solvent with relatively strong polarity may be favorable for the high selective hydrogenation of furfural. 相似文献
This work demonstrates a facile Nb2O5-decorated electrocatalyst to prepare cost-effective Ni–Fe–P–Nb2O5/NF and compared HER & OER performance in alkaline media. The prepared electrocatalyst presented an outstanding electrocatalytic performance towards hydrogen evolution reaction, which required a quite low overpotential of 39.05 mV at the current density of ?10 mA cm?2 in 1 M KOH electrolyte. Moreover, the Ni–Fe–P–Nb2O5/NF catalyst also has excellent oxygen evolution efficiency, which needs only 322 mV to reach the current density of 50 mA cm?2. Furthermore, its electrocatalytic performance towards overall water splitting worked as both cathode and anode achieved a quite low potential of 1.56 V (10 mA cm?2). 相似文献
Photothermal therapy (PTT) has attracted great attention due to its noninvasive and effective use against cancer. Various photothermal agents (PTAs) including organic and inorganic PTAs have been developed in the last decades. Organic PTAs based on small-molecule dyes exhibit great potential for future clinical applications considering their good biocompatibility and easy chemical modification or functionalization. In this review, we discuss the recent progress of organic PTAs based on small-molecule dyes for enhanced PTT. We summarize the strategies to improve the light penetration of PTAs, methods to enhance their photothermal conversion efficiency, how to optimize PTAs’ delivery into deep tumors, and how to resist photobleaching under repeated laser irradiation. We hope that this review can rouse the interest of researchers in the field of PTAs based on small-molecule dyes and help them to fabricate next-generation PTAs for noninvasive cancer therapy. 相似文献