Swapping catalytic active sites from cationic Ni to anionic F in Fe–F–Ni3S2 enables more efficient alkaline oxygen evolution reaction and urea oxidation reaction

Electrolysis of water for producing hydrogen instead of traditional fossil fuels is one of the most promising methods to alleviate environmental pollution and energy crisis. In this work, Fe and F ion co-doped Ni₃S₂ nanoarrays grown on Ni foam substrate were prepared by typical hydrothermal and sulfuration processes for the first time. Density functional theory (DFT) calculation demonstrate that the adsorption energy of the material to water is greatly enhanced due to the doping of F and Fe, which is conducive to the formation of intermediate species and the improvement of electrochemical performance of the electrode. The adsorption energy of anions (F and S) and cations (Fe and Ni) to water in each material was also calculated, and the results showed that F ion showed the most optimal adsorption energy of water, which proved that the doping of F and Fe was beneficial to improve the electrochemical performance of the electrode. It is worth noting that the surface of Fe–F–Ni₃S₂ material will undergo reconstruction during the process of water oxidation reaction and urea oxidation reaction, and amorphous oxides or hydroxides in situ would be formed on the surface of electrode, which are the real active species.     

Generalized differential quadrature analysis of MHD mixed convective motion of Casson fluids past an isothermal irregular slender geometry via Cattaneo–Christov's approach

Classical Fourier's theory is well-known in continuum physics and thermal sciences. However, the primary drawback of this law is that it contradicts the principle of causality. To explore the thermal relaxation time characteristic, Cattaneo–Christov's theory is adopted thermally. In this regard, the features of magnetohydrodynamic (MHD) mixed convective flows of Casson fluids over an impermeable irregular sheet are revealed numerically. In addition, the resulting system of partial differential equations is altered via practical transformations into nonlinear ordinary differential equations. An advanced numerical algorithm is developed in this respect to get higher approximations for temperature and velocity fields, as well as their corresponding wall gradients. For validating our numerical code, the current outcomes are compared with the available literature results. Moreover, it is revealed that the velocity field is more prominent in the suction flow situation as compared with the injection flow case. It is also found that the Casson fluid is hastened in the case of lower yield stress. Larger values of thermal relaxation parameters create a lessening trend in the temperature distribution and its related boundary layer breadth.     

高面板坝全寿命周期变形控制方法及应用

高面板坝的变形对面板的安全运行有着特别重要的影响，国内外已建的高面板坝工程中，因坝体变形大导致防渗面板挤压破损，坝体渗漏量大的实例较多，不得不降低水库水位进行修复处理，造成较大的经济损失乃至给大坝的长期运行留下安全隐患。通过发生挤压破损的实例分析，发现变形控制缺乏系统性是发生面板挤压破损的主要因素，为预防面板破损，系统提出了“控制坝体总变形，转化有害变形，适应纵向变形”的坝体变形控制方法，并在使用软硬岩混合料筑坝的董箐面板堆石坝中得到的应用，取得了良好效果，该工程运行至今达十余年，未见面板有挤压破损迹象，该方法对建设200 m以上乃至300 m级超高面板坝具有重要借鉴意义。     

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。     

Role of functionalized graphene quantum dots in hydrogen evolution reaction: A density functional theory study

Rapid advances in the field of catalysis require a microscopic understanding of the catalytic mechanisms. However, in recent times, experimental insights in this field have fallen short of expectations. Furthermore, experimental searches of novel catalytic materials are expensive and time-consuming, with no guarantees of success. As a result, density functional theory (DFT) can be quite advantageous in advancing this field because of the microscopic insights it provides and thus can guide experimental searches of novel catalysts. Several recent works have demonstrated that low-dimensional materials can be very efficient catalysts. Graphene quantum dots (GQDs) have gained much attention in past years due to their unique properties like low toxicity, chemical inertness, biocompatibility, crystallinity, etc. These properties of GQDs which are due to quantum confinement and edge effects facilitate their applications in various fields like sensing, photoelectronics, catalysis, and many more. Furthermore, the properties of GQDs can be enhanced by doping and functionalization. In order to understand the effects of functionalization by oxygen and boron based groups on the catalytic properties relevant to the hydrogen-evolution reaction (HER), we perform a systematic study of GQDs functionalized with the oxygen (O), borinic acid (BC₂O), and boronic acid (BCO₂). All calculations that included geometry optimization, electronic and adsorption mechanism, were carried out using the Gaussian16 package, employing the hybrid functional B3LYP, and the basis set 6-31G(d,p). With the variation in functionalization groups in GQDs, we observe significant changes in their electronic properties. The adsorption energy E_ads of hydrogen over O-GQD, BC₂O-GQD, and BCO₂-GQD is ?0.059 eV, ?0.031 eV and ?0.032 eV respectively. Accordingly, Gibbs free energy (ΔG) of hydrogen adsorption is extraordinarily near the ideal value (0 eV) for all the three types of functionalized GQDs. Thus, the present work suggests pathways for experimental realization of low-cost and multifunctional GQDs based catalysts for clean and renewable hydrogen energy production.     

Combined effect of channel to rib width ratio and gas diffusion layer deformation on high temperature – Polymer electrolyte membrane fuel cell performance

The present study investigates the combined influence of Channel to Rib Width (CRW) ratio and clamping pressure on the structure and performance of High Temperature-Polymer Electrolyte Membrane Fuel Cell (HT-PEMFC) using a three-dimensional numerical model developed previously. It also considers the impact of interfacial contact resistance between the Gas Diffusion Layer (GDL) and Bipolar Plate (BPP). The structural analysis of the single straight channel HT-PEMFC geometry shows that the von-Mises stress greatly increases in the GDL under the ribs as the CRW ratio increases resulting in considerably high deformation. The cell performance analysis depicts the significance of ohmic resistance and concentration polarization for different CRW ratios, particularly at higher operating current densities. However, in low to medium current density regions, the CRW ratio has little influence on cell performance. A substantial impact on the species, overpotential, and current distributions is observed. The findings also reveal that the CRW ratio significantly affects the temperature distribution in the cell.     

有砟轨道路基翻浆冒泥模型试验系统的研发与应用

为研究既有线有砟轨道路基的翻浆冒泥机理，自主研发了一套能够模拟循环荷载–湿化耦合作用的模型试验系统。模型试样直径500 mm，由厚度分别为350 mm的路基土和200 mm的道砟组成，整个试样在高强度透明有机玻璃模型筒中制备完成。模型试验系统配备有监测荷载、位移、体积含水率和孔隙水压力的4种传感器，并通过高清相机对颗粒迁移过程进行图像捕捉。基于所研发的试验系统，针对辛泰铁路典型翻浆冒泥病害路段土样，开展翻浆冒泥模型试验。试验结果表明：动孔隙水压力是导致翻浆冒泥病害产生的关键因素。随着体积含水率的增加，动孔隙水压力引起的颗粒迁移量逐渐增加；在饱和状态下，会引起大量颗粒迁移，翻浆冒泥现象显著。试验结束时，道砟污染指数达到25%，在实际工程中已严重影响铁路的正常运营，有必要对污染道砟进行换填。     

Crystallization behavior and density functional theory study of solution combustion synthesized silicon doped calcium phosphates

The influence of heat-treatment temperatures (700 °C, 900°C, 1200 °C) on the phase, physical properties, crystallization rate, and in vitro properties of the solution combustion synthesized silicon-doped calcium phosphates (CaPs) were investigated. The thermodynamic aspects (enthalpy, entropy, and free energy) of the synthesis process and the crystallographic properties of the final samples were first predicted and then confirmed using density functional theory (DFT). Results demonstrated that the crystallization rate was controlled by the fuel(s) type (glycine, citric acid, and urea) and the amounts of Si⁴⁺ ions (0, 0.1, 0.4 mol). The highest calculated crystallization rate values of the un-doped, 0.1, and 0.4 mol Si-doped samples were 64%, 22%, 38%, respectively. The obtained results from the DFT simulation revealed that crystal growth in the direction of c-axis of hydroxyapatite (HAp) structure could change the stability of (001) surface of (HAp). Also, the computational data confirmed the adsorption of Si–OH groups on the (001) surface of HAp during the SCS process with an adsorption energy of 1.53 eV. AFM results in line with DFT simulation showed that the observed change in the surface roughness of Si-doped CaPs from 2 to 8 nm could be related to the doping of Si⁴⁺ ions onto the surface of CaPs. Besides, the theoretical and experimental investigation showed that crystal growth and doping of Si⁴⁺ ions could decrease the activation energy of oxygen reduction reaction (ORR). Furthermore, the results showed that the crystallized HAp structure could have great potential to efficiently reduce oxidative stress in human body.     

一种用于电气设备状态监测的新式FBG传感器北大核心CSCD

为了监测绕组变压器的静态应力场和发生短路等故障时的动态应力变化,设计了一种用于电气设备状态监测的新式FBG传感器。该传感器由聚醚醚酮材料封装的FBG构成,通过内部圆锥形空腔结构实现将轴向应力集中于FBG敏感位置。通过仿真对不同压力强度下传感器结构的应力场部分及形变趋势进行了计算与分析,论证了设计的合理性。实验分别对静态载荷和动态冲击进行测试,结果显示,在静态压载测试中,当100 N相似文献