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《International Journal of Hydrogen Energy》2022,47(61):25595-25607
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. 相似文献
3.
Najiba Hasan Hamad 《亚洲传热研究》2022,51(5):3794-3814
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. 相似文献
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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。 相似文献
6.
《International Journal of Hydrogen Energy》2022,47(99):41748-41758
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 Eads 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. 相似文献
7.
《Ceramics International》2022,48(10):14349-14359
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. 相似文献
8.
《International Journal of Hydrogen Energy》2022,47(52):22203-22214
The gas purging states affect electricity output and energy storage capacity of unitized regenerative fuel cells. In this study, a model of unitized regenerative fuel cell is established. Cell voltages and operating temperatures influences on the dynamic distribution of thermal fluid during purging process and the discharge of residual liquid water in electrolytic cell mode are investigated. The motivation of the present study is better understanding the gas purging characteristics and its effect on reaction behaviors of unitized regenerative fuel cells. Simulation results reveal a significant influence of purging gas temperature on the water flooding and a great effect of operating voltage on the water diffusion. The operating temperature of electrolytic cell model almost has little effect on purging results at different cell temperature and the same purging gas temperature. When the purging gas temperature is changed, higher temperatures of cell and purging gas facilitate liquid water discharging out from the cell regions. In cell water flooding situation, when having large liquid content, the purging gas has little effects on the water expelling process. 相似文献
9.
《International Journal of Hydrogen Energy》2022,47(78):33272-33281
According to the International Energy Agency, only a small part of the full potential of biomass energy is currently used in the world. The annual amount of agricultural waste in the Russian Federation is estimated at about 152 million tons, and the energy potential of animal waste is 201 PJ/year. Anaerobic digestion is an efficient method of converting organic waste into renewable energy sources. Previously, the positive effect of pretreatment of various organic feedstocks in vortex layer apparatus (VLA) on the characteristics of anaerobic digestion and energy efficiency was shown. Currently, there is a significant interest in the world in obtaining biohydrogen from organic waste using the dark fermentation (DF) process. During pretreatment in the VLA, the iron working bodies are abraded and iron particles are introduced into the feedstock of the DF reactor. This may have a positive effect on the production rate and yield of hydrogen, which has not been previously studied. This work is aimed at evaluating the possibility of using the VLA as a method for pretreatment of a dark fermentation feedstock for the intensification of biohydrogen production. To achieve this goal, an experimental setup was constructed. It consisted of a 45 L DF reactor, a VLA and a process control system to collect data on the DF process parameters every 5 min. At a hydraulic retention time in the DF reactor of 24 h and in the VLA of 30 s, the hydrogen content in the biogas increased from 51.1% to 52.2%. At the same time, the pH increased from 3.85 to 4.8–4.9, and the hydrogen production rate increased by 16% to 1.941 L/(L day). The hydrogen yield was 80.9 ml/g VS. Thus, pretreatment of the feedstock in VLA can be an effective way to intensify the DF process; however, further study of the VLA operating modes is required in order to optimize the concentrations of iron particles introduced into the feedstock for the most efficient continuous production of dark fermentative biohydrogen. 相似文献
10.
用块状渣土置换软弱地基和回填低洼谷地等是处置工程渣土的有效途径。为了分析饱和块状混合回填土地基的固结性状,运用混合物理论建立了其一维固结模型。首先,假定块状土固相和充填土固相之间满足等应变条件,获得了饱和块状混合回填土中各相应变与块状土孔隙变形和充填土孔隙变形的关系式。其次,在小应变条件下,根据自由能势函数方程建立了饱和块状混合回填土的一维线弹性本构方程,再结合达西定律和应力平衡方程获得了一维固结控制方程。再次,利用分离变量法得到一维固结解析解,通过退化本文模型与已有模型进行对比,验证了本文模型的正确性。最后,基于所得解析解,分析了充填土孔隙渗透系数、块状土孔隙渗透系数以及流体交换参数等因素对饱和块状混合回填土地基固结性状的影响。分析结果表明:充填土孔隙渗透系数对饱和块状混合回填土地基整体固结性状起主导作用;在固结初期,块状土超孔压会有一定程度的上升,且3个参数具有相似的作用机理。 相似文献