Fe(III) grafted MoO3 nanorods for effective electrocatalytic fixation of atmospheric N2 to NH3

Electrocatalytic nitrogen reduction reaction (ENRR) offers a carbon-neutral process to fix nitrogen into ammonia, but its feasibility depends on the development of highly efficient electrocatalysts. Herein, we report that Fe ion grafted on MoO₃ nanorods synthesized by an impregnation technique can efficiently enhance the electron harvesting ability and the selectivity of H⁺ during the NRR process in neutral electrolyte. In 0.1 M Na₂SO₄ solution, the electrocatalyst exhibited a remarkable NRR activity with an NH₃ yield of 9.66 μg h^?1 mg^?1_cat and a Faradaic efficiency (FE) of 13.1%, far outperforming the ungrafted MnO₃. Density functional theory calculations revealed that the Fe sites are major activation centers along the alternating pathway.     

Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.     

Effects of an inhomogeneous electron density distribution on the hydrogen distribution in TiZrTaNbAl multi-principal element alloys

A body-centered cubic equiatomic TiZrTaNbAl multi-principal element alloy (MPEA) with elemental fluctuations was investigated to further understand the relationship between the microstructure and hydrogen distribution. In this study, a composition dependence of the hydrogen distribution was observed in the TiZrTaNbAl MPEA. An inhomogeneous electron density distribution of the MPEA was revealed by advanced differential phase-contrast scanning electron microscopy (DPC-STEM) for the first time. The results showed that the electron density has a significant effect on the hydrogen distribution in TiZrTaNbAl MPEAs. This work provides new insight into the design of materials with high hydrogen storage capacity and high hydrogen embrittlement resistance.     

疫情下电磁场理论课程的网络教学

本文主要总结了新冠疫情期间作者的电磁场理论课程在线教学经验。对比分析了录播和直播的优缺点后,选择录播教学方式。基于超星网络教学平台,展示了录播网络教学的具体措施,包括网上答疑和学习效果检查以及在线批改作业等。给出了网络教学可以为线下教学继续使用的方法和手段,为疫情结束后的正常教学提供了新的网络教学补充措施。     

Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

In the present work, the bonding length, electronic structure, stability, and dehydrogenation properties of the Perovskite-type ZrNiH₃ hydride, under different uniaxial/biaxial strains are investigated through ab-initio calculations based on the plane-wave pseudo-potential (PW-PP) approach. The findings reveal that the uniaxial/biaxial compressive and tensile strains are responsible for the structural deformation of the ZrNiH₃ crystal structure, and its lattice deformation becomes more significant with decreasing or increasing the strain magnitude. Due to the strain energy contribution, the uniaxial/biaxial strain not only lowers the stability of ZrNiH₃ but also decreases considerably the dehydrogenation enthalpy and decomposition temperature. Precisely, the formation enthalpy and decomposition temperature are reduced from ?67.73 kJ/mol.H₂ and 521 K for non-strained ZrNiH₃ up to ?33.73 kJ/mol.H₂ and 259.5 K under maximal biaxial compression strain of ε = ?6%, and to ?50.99 kJ/mol.H₂ and 392.23 K for the maximal biaxial tensile strain of ε = +6%. The same phenomenon has been also observed for the uniaxial strain, where the formation enthalpy and decomposition temperature are both decreased to ?39.36 kJ/mol.H₂ and 302.78 K for a maximal uniaxial compressive strain of ε = - 12%, and to ?51.86 kJ/mol.H₂ and 399 K under the maximal uniaxial tensile strain of ε = +12%. Moreover, the densities of states analysis suggests that the strain-induced variation in the dehydrogenation and structural properties of ZrNiH₃ are strongly related to the Fermi level value of total densities of states. These ab-initio calculations demonstrate insightful novel approach into the development of Zr-based intermetallic hydrides for hydrogen storage practical applications.     

Investigation of stress fields for non-standard sized glass plates loaded by ring-on-ring

A ring-on-ring (ROR) test is a prevailing test method for evaluating the equi-biaxial strength of glass materials. However, current ROR test standards limit the strength and size of glass to prevent a nonlinear behavior. In this study, the feasibility of ROR testing for non-standard, high-strength glass, such as tempered or ion-exchanged rectangular glass is investigated. To this end, ROR simulation based on theory and experiment is conducted for thirty non-standard glasses with widths of 100–300 mm and aspect ratios of 1.0–2.0. As a result, the maximum measurable stress was about 215.6 MPa for 100 × 200 mm glass and 481.3 MPa for 300 × 600 mm glass with a 3% deviation, which is well above the strength of regular tempered glass. The main purpose of this work is to understand the range of aspect ratio of horizontal and vertical widths of a glass plate that can be evaluated by the standard ROR test.     

基于滚动摩擦作用下玉米颗粒在模拟筒仓卸料中的力链分析（网络首发、推荐阅读）

针对颗粒滚动摩擦作用对筒仓中玉米颗粒的力链空间分布进行研究，通过EDEM离散元软件建立筒仓模型与仿真玉米颗粒模型进行卸粮仿真模拟，并与筒仓卸料实验作流态对比，验证模型与仿真结果的准确性。通过对模拟仓进行切片观察和数据处理，对比分析了不同摩擦情况下力链的细观参数随时间演化规律。模拟结果表明：颗粒间摩擦系数越大，卸粮完成的最终时间越长；颗粒间滚动摩擦系数越小，颗粒由整体流转变为管状流的时间越早。对于有漏斗的筒仓来说，减小颗粒间摩擦会改变整体流和管状流之间的极限，从而增加产生管状流的面积。标准滚动摩擦系数下玉米颗粒在卸料过程中会出现起拱-塌陷效应；减小滚动摩擦，玉米颗粒卸料较稳定，未出现起拱的应力突增、以及拱塌陷的应力衰减；增大颗粒间滚动摩擦不但会增加拱效应，且出现成拱高度距离漏斗口更高。     

Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study

In this work, density functional theory (DFT) calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support. Free energy diagrams were generated based on three proposed reaction pathways to evaluate corrosion mechanisms. The most energetically preferred mechanism on nitrogen-doped carbon was determined. The results show that the step of water dissociation to form ^#OH was the rate-determining step for gra-G-1N (graphene doped with graphitic N) and pyrr-G-1N (graphene doped with pyrrolic N). As for graphene doped with pyridinic N, the step of C^#OC^#O formation was critical. It was found that the control of nitrogen concentration was necessary for precisely designing optimized carbon materials. Abundance of nitrogen moieties aggravated the carbon corrosion. When the high potential was applied, specific types of graphitic N and pyridinic N were found to be favorable carbon modifications to improve carbon corrosion resistance. Moreover, the solvent effect was also investigated. The results provide theoretical insights and design guidelines to improve corrosion resistance in carbon support through material modification by inhibiting the adsorption of surface oxides (OH, O, and OOH).     

基于Abaqus的双裂纹不同间距对裂纹扩展速率的研究

扩展有限元法是近年经过大量运用的,在传统有限元的范围中求解不连续问题一种有效计算方法,它是基于单位分解的思想,在计算不连续问题时加入跳跃函数。以ABAQUS为平台,基于扩展有限元方法 (XFEM),以含双穿透型裂纹的有限宽板受横向拉伸载荷为力学模型,建立相应的裂纹尖端应力的有限元模型,研究焊接接头区域不同间距双裂纹相互作用对裂纹扩展速率的影响。结果表明:双裂纹间距的的大小并没有对裂纹的扩展速率产生影响。