Li-decorated B2O as potential candidates for hydrogen storage: A DFT simulations study

Two-dimensional (2D) B₂O monolayer is considered as a potential hydrogen storage material owing to its lower mass density and high surface-to-volume ratio. The binding between H₂ molecules and B₂O monolayer proceeds through physisorption and the interaction is very weak, it is important to improve it through appropriate materials design. In this work, based on density functional theory (DFT) calculations, we have investigated the hydrogen storage properties of Lithium (Li) functionalized B₂O monolayer. The B₂O monolayer decorated by Li atoms can effectively improve the hydrogen storage capacity. It is found that each Li atom on B₂O monolayer can adsorb up to four H₂ molecules with a desirable average adsorption energy (E_ave) of 0.18 eV/H₂. In the case of fully loaded, forming B₃₂O₁₆Li₉H₇₂ compound, the hydrogen storage density is up to 9.8 wt%. Additionally, ab initio molecular dynamics (AIMD) calculations results show that Li-decorated B₂O monolayer has good reversible adsorption performance for H₂ molecules. Furthermore, the Bader charge and density of states (DOS) analysis demonstrate H₂ molecules are physically absorbed on the Li atoms via the electrostatic interactions. This study suggests that Li-decorated B₂O monolayer can be a promising hydrogen storage material.     

基于改进LFM算法的主动解列断面搜索方法

针对传统解列断面算法复杂度高的问题,提出一种基于改进LFM算法的解列断面搜索方式。首先,基于节点间电气联系和能量转移分布熵完成电网加权复杂网络建模;其次,基于主动解列断面约束条件,对LFM算法做适应性改良;最后,通过改进LFM算法得到解列断面,并在IEEE39节点系统中验证了算法有效性。仿真结果表明,改进LFM算法可充分考虑传统解列断面的约束条件,在算法具有较低复杂度的同时对系统运行状态更强的适应性。     

Auto-thermal reforming of acetic acid for hydrogen production by ZnxNiyCrOm±δ catalysts: Effect of Cr promoted Ni-Zn intermetallic compound

A series of Zn_xNi_yCrO_m±δ catalysts were synthesized via a typical co-precipitation method, in which Zn-Cr layered double hydroxides (LDHs) were found and Ni-Zn intermetallic compound (IMC) was formed after reduction in hydrogen. During auto-thermal reforming (ATR) of acetic acid (HAc), the Ni-Zn IMC was transformed into Ni/(amorphous-ZnO)-ZnCr₂O₄ species with uniformed distribution and appropriate interaction within these Ni-Zn-Cr-O species; besides, the adsorbed oxygen promoted the activation and transfer of oxygen species; therefore, deactivation by oxidation, sintering and coking was inhibited. And the optimized Zn_2.37Ni_0.63CrO_4.5±δ catalyst presented high activity and stability in a 45-h ATR test with HAc conversion near 100% and hydrogen yield at 2.7 mol-H₂/mol-HAc, showing potential for hydrogen production via ATR of HAc.     

Process parameters influence on zone refining and thermodynamics analysis of 1,2-diphenylethane

Effective distribution coefficients of 9 impurities in 1,2-diphenylethane have been calculated by directional crystallization under different ambient frozen temperature. The effect of varied zone size, temperature difference between the melt and ambient frozen environment, number of zone on purity of 1,2-diphenylethane have been also investigated during the process of zone refining. The results indicate that the product purity in the intermediate purified region with varied zone size is higher 0.04%-0.2% than that with constant zone size. The product purity increases with temperature difference between the melt and ambient frozen environment. The appropriate temperature difference is adopted 50℃. The product purity in the intermediate region of sample bar with 2 molten zones is higher 0.05%-0.43% than that with 1 molten zone. In addition, the change of enthalpy and entropy between impurities and 1,2-diphenylethane have been determined.     

Cd-substituted NiZnCo ferrite with high dielectric constant and low coercivity for high-frequency electronic devices

This work investigated the effect of replacing Zn²⁺ ions with Cd²⁺ ions on the microstructure and electromagnetic properties of NiZnCo ferrites. The studies show that the Cd²⁺ ions substituted for Zn²⁺ ions at the A sites (tetrahedral sites) of the ferrite lattice. The large ionic radius of the Cd²⁺ ions can cause lattice distortion. Concurrently, the low melting point of CdO can effectively reduce the sintering temperature of NiZnCo ferrite, thereby significantly changing the magnetoelectric properties of NiZnCo ferrite. These changes are mainly manifested as the decrease in the saturation magnetization (Ms) from 66.6 to 58.5 emu/g and the increase in coercivity (Hc) from 31.2 to 34.8 Oe. The dielectric constant increases considerably, dielectric loss tanδ gradually decreases from 4.71 to 0.83 at 10 kHz, and DC resistivity ρ decreases considerably from 8.0 × 10⁴ to 1.61 × 10⁴ Ω m. Therefore, the substitution of Cd²⁺ ions in NiZnCo ferrite provides excellent electrical and magnetic properties, which provide a reference for the development of high-frequency miniaturized electronic equipment.     

Growth,mechanical properties,and tribological performance of TiAlN/NbN and NbN/TiAlN bilayer coatings

Three different coatings, namely TiAlN, TiAlN (external)/NbN (internal) and NbN (external)/TiAlN (internal), were deposited on cemented carbides by arc ion plating. The comparative investigation conducted in this study elucidates the effect of the NbN layer and coating systems on the growth, mechanical properties, and tribological performance of the coatings. The results showed that the surface of the TiAlN and TiAlN/NbN coatings was smoother when TiAlN served as the external layer. The NbN/TiAlN coating, wherein NbN formed the external layer, had a much rougher but more symmetrical surface. With the introduction of the NbN layer, the increased micro stress induced a lower adhesion strength in the TiAlN/NbN and NbN/TiAlN coatings. The TiAlN/NbN and NbN/TiAlN coatings exhibited higher hardness and hardness/effective elastic modulus (H/E*). During the friction test, when the temperature was elevated to 700 °C, the tribological performance of the monolayer TiAlN coating was the lowest because of the TiO₂-induced breakage of the dense tribo-oxide film. The NbN layer participated in the formation of a NbO_x film at elevated temperatures, which was responsible for the high tribological performance of the two bilayer coatings. When the NbN layer was on the outermost layer and in direct contact with the elevated temperature atmosphere, the NbN/TiAlN coating generated a tribo-oxide film with high integrity, and its coefficient of friction decreased by 27% of that at room temperature. Therefore, the NbN/TiAlN coating exhibited the highest wear resistance at 700 °C.     

Evolution of core–rim structures and phase transformations in infra-red transmitting Y-α-SiAlON ceramics

Core–rim structures were observed as common features in Y-α-SiAlON ceramics hot-pressed between 1550?1950 °C. We found most dopants were taken into α’-rims, and a transition layer grown first on α-cores from liquid-phase over-saturated with metal solutes. Elongated β’-grain were formed as minor phase with α’- or AlN-cores thus only after the α’ matrix had consumed up all Y solutes, revealing that the α’ → β’ transformation is controlled by the transient liquid-phase and similar defects and dangling bonds could be detected in both SiAlON phases by cathodoluminescence. Quantitative assessment of Y_m/3Si_12?(m+n)Al_m+nO_nN_16?n demonstrates the multiphase evolution, initiated by over-saturation of Y solutes at low temperatures thus retaining α-phase as cores to lower the infra-red transmittance, dictated by homogenization of Al solutes at higher temperature. The elimination of those phase boundaries leads to better dopant and sintering design for achieving transparent and high-performance SiAlON ceramics.     

Evolution of the structure and chemical composition of the interface between multi-component silicate glasses and yttria-stabilized zirconia after 40,000 h exposure in air at 800 °C

The chemical and structural stability of two commercial multicomponent silicate glasses (SCN and G6) in contact with yttria-stabilized zirconia (YSZ) was investigated after exposure times of up to 40,000 h in air at 800 °C. With exposure time, interfacial layers develop at the SCN-YSZ and G6-YSZ interfaces, which were characterized in detail using both quantitative chemical analysis and atomic-resolution imaging. At the SCN-YSZ interface, a Ca-Ba-Si-O reaction phase was found to grow by diffusion control. In G6-YSZ, Raman spectroscopy and electron microscopy revealed a disorganized interfacial reaction later between G6 and YSZ, and the occurrence of cubic to tetragonal to monoclinic phase transformations in YSZ. This microstructural evolution is discussed in terms of devitrification resistance of glass and diffusion processes at interfaces.     

Ultra-Robust Flexible Electronics by Laser-Driven Polymer-Nanomaterials Integration

Polyethylene terephthalate (PET) is the most widely used polymer in the world. For the first time, the laser-driven integration of aluminum nanoparticles (Al NPs) into PET to realize a laser-induced graphene/Al NPs/polymer composite, which demonstrates excellent toughness and high electrical conductivity with the formation of aluminum carbide into the polymer is shown. The conductive structures show an impressive mechanical resistance against >10000 bending cycles, projectile impact, hammering, abrasion, and structural and chemical stability when in contact with different solvents (ethanol, water, and aqueous electrolytes). Devices including thermal heaters, carbon electrodes for energy storage, electrochemical and bending sensors show this technology's practical application for ultra-robust polymer electronics. This laser-based technology can be extended to integrating other nanomaterials and create hybrid graphene-based structures with excellent properties in a wide range of flexible electronics’ applications.