Electron Configuration Modulation of Nickel Single Atoms for Elevated Photocatalytic Hydrogen Evolution

The emerging metal single‐atom catalyst has aroused extensive attention in multiple fields, such as clean energy, environmental protection, and biomedicine. Unfortunately, though it has been shown to be highly active, the origins of the activity of the single‐atom sites remain unrevealed to date owing to the lack of deep insight on electronic level. Now, partially oxidized Ni single‐atom sites were constructed in polymeric carbon nitride (CN), which elevates the photocatalytic performance by over 30‐fold. The 3d orbital of the partially oxidized Ni single‐atom sites is filled with unpaired d‐electrons, which are ready to be excited under irradiation. Such an electron configuration results in elevated light response, conductivity, charge separation, and mobility of the photocatalyst concurrently, thus largely augmenting the photocatalytic performance.     

Modeling the Effect of Injection Molding Process Parameters on Warpage Using Neural Network Theory

A back propagation artificial neural network (BPANN) prediction model for warpage of injection-molded polypropylene was developed based on an orthogonal design method. The BPANN model was trained by the input and output data obtained from the moldflow software platform simulations. It is proved that the BPANN model can predict the warpage with reasonable accuracy. Utilizing the BPANN model, the effects of the process parameters, packing pressure (Pp), melt temperature (T_me), mold temperature (T_mo), packing time (t_p), cooling time (t_c), and fill pressure (p_f), on the warpage were investigated. The most important process parameter affecting the warpage was Pp, and the second most important was T_me. The rest of the process parameters, T_mo, t_p, t_c, and p_f, were found to be relatively less influential. Warpage increased with elevating T_mo. In contrast, an increase in Pp and T_me caused the warpage to decrease.     

Structure and magnetostriction of Tb0.4Nd0.6(Fe0.8Co0.2) x alloys

Structural, magnetic and magnetostrictive properties of Tb_0.4Nd_0.6(Fe_0.8Co_0.2) _x (1.50 ≤ x ≤ 1.90) alloys have been investigated by means of X-ray diffraction (XRD), a vibrating sample magnetometer and a standard strain technique. XRD analysis shows the presence of single Laves phase with a cubic MgCu₂-type structure for the high Nd content alloy around the composition of x = 1.80, which tends to be formed by curing at relatively low annealing temperature. The easy direction of magnetization at room temperature is observed toward <111> axis, accompanied by a rhombohedral distortion with a large spontaneous magnetostriction λ₁₁₁. An optimized effect on the linear anisotropic magnetostriction, 360 ppm at 3 kOe, was observed for the high Nd content Tb_0.4Nd_0.6(Fe_0.8Co_0.2)_1.80 alloy, which can be attributed to its single Laves phase, the large λ₁₁₁ (~1,520 ppm) of the MgCu₂-type (Tb,Nd)(Fe,Co)₂ phase and the good soft magnetic behaviors.     

Evolution Characteristics of Gas Permeability Under Multiple Factors

Transport in Porous Media - Permeability, one of the most significant parameters for CBM, is affected by many influencing factors. In this paper, an improved fully coupled permeability model was...     

熔盐环境下热障涂层新材料Mg2SiO4的高温腐蚀研究

采用高温固相反应法合成了Mg2 SiO4陶瓷粉末,冷压成型后烧结成陶瓷块材.盐涂法制备V2 O5涂覆的样品,利用马弗炉在950℃空气气氛下保温不同时间.对热腐蚀后的样品进行表面形貌、截面特征的表征,并对Mg2 SiO4的高温熔盐腐蚀机制进行分析研究.结果表明:熔融的V2 O5对Mg2 SiO4陶瓷试样产生两种形式的腐蚀降解作用,即溶解-沉淀机制形成腐蚀产物Mg2 V2 O7和SiO2以及沿晶界腐蚀为主的渗透腐蚀作用.     

Pressure controllable phase transition in MoTe2 by the interlayer band occupancy

High pressure can effectively control the phase transition of MoTe₂ in experiment, but the mechanism is still unclear. In this work, we show by first-principles calculations that the phase transition is suppressed and $1T^{\prime }$ phase becomes more stable under high pressure, which originates from the pressure-induced change of the interlayer band occupancies near the Fermi energy. Specifically, the interlayer states of $1T^{\prime }$ phase tend to be fully occupied under high pressure, while they keep partially occupied for the $T_d$ phase. The increase of the band occupancies makes the $1T^{\prime }$ phase more favorable in energy and prevents the structure changing from $1T^{\prime }$ to $T_d$ phase. Moreover, we also analyze the superconductivity under high pressure based on BCS theory by calculating the density of states and phonon spectra. Our results may shed some light on understanding the relationship between the interlayer band occupancy and crystal stability of MoTe₂ under high pressures.     

The Special “Morse Code” between Solvent Polarity and Morphology Flexibility in a POSS–Dendrimer Supramolecular System

An amazing phenomenon of the relative magnitude of modulus of two liquid-crystal (LC) gels is found inverted under/above their phase transition temperature T_LC-iso, which is further proved to be caused by their diverse morphology flexibility. By testing the polarity of two LCs, gelator POSS-G1-Boc (POSS=polyhedral oligomeric silsesquioxane) was discovered to self-assemble into more flexible structures in a relatively low polar LC, whereas more rigid ones are formed in higher polar LC. Hence, a fitting function to connect morphology flexibility with solvent polarity was established, which can even be generalized to a number of common solvents. Experimental observations and coarse-grained molecular dynamics simulations revealed that solvent polarity mirrors a “Morse code”, with each “code” corresponding to a specific morphology flexibility.     

Discovery of a new nontoxic cuprate superconducting system Ga-Ba-Ca-Cu-O

Superconductivity is observed in a new nontoxic cuprate system Ga-Ba-Ca-Cu-O,with T_c=82 K for Ga Ba_2Ca_5Cu_6O_(14+δ)(Ga-1256)and T_c=116 K probably for Ga Ba_2Ca_3Cu_4O_(10+δ)(Ga-1234)or Ga Ba_2Ca_2Cu_3O_(8+δ)(Ga-1223),respectively.All compounds are fabricated by solid state reaction method under high pressure and high temperature.Samples are characterized by resistivity,magnetization and X-ray diffraction(XRD)measurements.The temperature dependence of magnetization measured in both zero-field-cooled and field-cooled processes on one sample(S1)shows two superconducting transitions at about 82 K and113 K.The estimated shielding fraction for the phase with T_cof 82 K is about 67%,while the fraction for another phase with T_(c )of 113 K is quite small.The XRD Rietveld refinement for S1 indicates two main phases existing in the sample,Ga-1256 with fraction of about 58%and non-superconducting Ca_(0.85)Cu O_2with fraction of about 42%respectively.Thus,we can conclude the superconducting phase with transition temperature of 82 K is due to Ga-1256.The resistivity measurement also confirms the superconductivity for S1,and the resistivity reaches zero at about 82 K.The temperature dependence of magnetization for another sample(S2)shows much higher superconducting shielding fraction for the phase with T_cof 116 K,which may be a promising prospective for the synthesis of Ga-1234 or Ga-1223 phase.