Ameliorating the interfacial issues of all-solid-state lithium metal batteries by constructing polymer/inorganic composite electrolyte

Lithium metal is one of the most promising anodes for next-generation batteries due to its high capacity and low reduction potential.However,the notorious Li de...     

Y掺杂空位石墨烯对NO及CO气体表面吸附的第一性原理研究

摘　要：基于第一性原理的计算方法,建立了本征石墨烯、空位石墨烯及钇( Y)掺杂空位石墨烯模型,并计算了CO、NO在三类石墨烯表面的吸附过程. 从表面能、吸附结构、吸附能和态密度四个方面进行分析讨论,研究掺杂Y对CO、NO气体吸附性能的影响. 结果表明：CO、NO与本征石墨烯之间的吸附为弱的物理吸附,掺杂Y后增强了材料表面对CO、NO的吸附效果,最大吸附能分别为7.414eV、6.702eV,属于化学吸附;掺杂Y使空位石墨烯费米能级附近有了更多的活跃电子,其吸附NO后体系由半金属转变为金属特性,该特性能为开发更加优良的石墨烯气敏材料提供理论支持.     

单原子Al修饰空位缺陷V2C（MXene）对H2气体表面吸附的第一性原理研究

基于第一性原理计算方法,对含空位缺陷的V₂C(MXene)在不同位点修饰单原子Al的相关性能进行系统研究.研究表明,几何优化后得到含空位缺陷的V₂C稳定结构表面能为-3075.53 J/m²,单原子Al修饰本征V₂C单原子的吸附能为1.5511eV、单原子Al修饰空位缺陷V₂C的吸附能为-2.0763 eV,这表明含空位缺陷的V₂C,由于单原子Al的修饰可以明显改善晶体结构稳定性.进一步从态密度、分波态密度、吸氢能力研究发现,各体系态密度和分波态密度均出现分波越过费米能级的现象,表现出较强的金属性;V₂C吸附H₂气体分子吸附能为-7.5867 eV,而空位缺陷V₂C和单原子Al修饰空位缺陷V₂C两个体系对H₂气体分子的吸附能仅为-0.9851 eV、-2.7130 eV,均未能进一步改善V₂C对H₂气体分...     

Total Focusing Method Damage Imaging in Frequency Domain Using Laser-Ultrasonic Lamb Wave Based on Time-domain Filtering in Multi-band

A fully non-contact experimental platform for ultrasonic Lamb wave damage detec-tion was constructed,where laser exciting and the scanning laser Doppler vibrome...     

Stable Zinc-Based Metal-Organic Framework Photocatalyst for Effective Visible-Light-Driven Hydrogen Production

Herein, a new Zn-MOF material, [Zn(L1)(L2)], 1, was built successfully through a one-pot solvothermal method. The 3D MOF structure was determined by Single X-ray diffraction analysis, IR, and elemental analysis. A series of PXRD tests of 1 after being immersed in different solvents and pH solutions demonstrated the good stability of 1. Interestingly, this material displayed high catalytic activity for the visible-light-driven hydrogen generation under the illumination of white LED in pure water or a mixture of DMF and H₂O without additional photosensitizers and cocatalysts. Besides, the studies also showed that the catalytic activity changed constantly as well as the solvent ratio adjustment of DMF and H₂O from 4:6 to 2:8. Additionally, the catalytic activity reached the best value (743 μmol g⁻¹ h⁻¹) when the solvent ratio was 4:6. The heterogeneous nature and recyclability of the MOF catalyst, as well as several factors that affect the catalytic activity, were investigated and described in detail. Moreover, the photocatalytic mechanism for the hydrogen generation of 1 was also proposed based on the fluorescence spectra and UV-vis absorption.     

Ag-mediated charge transfer from electron-doped SrTiO3 to CO and NO: A first-principles study

Ag-mediated charge transfer from electron-doped SrTiO₃ to molecules CO and NO has been studied through the first-principles calculations based on density functional theory (DFT). Evaluation of Fukui functions indicates that Ag atom on SrTiO₃ (001) surface is presented as an active reduction and oxidation site. It shows that Ag prefers to mediate the charge transfer from electronically excited SrTiO₃ to target species. It illustrates that electron initially transfers from electron-doped SrTiO₃ to Ag, i.e., Ag is negatively charged. Interfacial charge transfer induces dipole moment and changes the surface work function. SrO-termination of SrTiO₃ (001) surface has weak activity to CO and NO while CO and NO can be strongly adsorbed on the negatively charged Ag atom. Negatively charged Ag donates its charge to the molecules. Charge occupies the molecule π_2p* orbital, which is responsible for the activation of the molecular bonds. Evidence that deposited metals on photocatalyst surface can efficiently separate the photogenerated electron-hole pairs has been addressed in this study.     

Internal friction study on bilayer cuprates Pr(Ba1−xSrx)2Cu3O7−δ

The internal friction of partially Sr-substituted Pr(Ba_1?xSr_x)₂Cu₃O_7?δ (x = 0, 0.05, 0.1, 0.2, 0.3, and 0.4) ceramics was measured by the vibrating-reed method from liquid nitrogen temperature to room temperature at kilohertz frequencies. The intensity of the internal friction peak, which appears around 250 K, decreases upon Sr doping. The result is explained in terms of a possible combining structural freezing transition of CuO₅ square pyramids and oxygen atoms in CuO_x chains. Another internal friction peak around 134 K was observed in tetragonal Pr(Ba_0.6Sr_0.4)₂Cu₃O_7?δ which is temporarily explained by the hopping of holes in the CuO₂ layers.     

Mono-components from Blaschke products as solutions of a wave equation

In this note, we prove that the uni-modular mono-components from Blaschke products in the unit disc are eigenvectors of the Sturm-Liouville operators and investigate a kind of wave equations with some initial conditions, which give rise to mono-components.     

Effect of the surface-modifying macromolecules on the duration of the surface functionalization

Functionalization of polystyrene films by the preferential surface enrichment of surface-modifying macromolecules (SMM) to achieve a hydrophilic surface with long effective duration is described. The comb-like amphiphilic copolymers (PKG-g-PS) based on styrene-maleic anhydride copolynier (SMA) backbone was synthesized by esterification of SMA with poly(ethylene glycol) (PEG). When PEG-g-PS was melt blended with polystyrene, the preferential surface enrichment of PEG-g-PS was much evident resulting in the large increase of the surface polarity. The effective duration of the surface functionalizatoin was also hugely extended as SMMs were added into the blends. Furthermore, more polyether chain segments on PEG-g-PS could selectively migrate to the surface by the inducement of polar solvent. Compared with the PEG-g-PS/PS and PEG/PEG-g-PS/PS blends, the surface polarity and the effective duration of surface modification both increased greatly when PEG-g-PS was used as the compatibilizer of PEG/PS blends. It was an effective solution to balance the conflict between the duration and efficiency of the surface-modifying additives.