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.     

Estimation of gradient size of interfacial strain and its optimization for effective magnetoelectric coupling in (CoFe2O4) – (0.93Na0.5Bi0.5TiO3 – 0.07BaTiO3), 2-2 nano-composites

Strain-mediated coupling between the magnetic and electrically ordered phases plays a significant role in magnetoelectric (ME) nano-composites. This study explores a method to analyse and quantify interfacial strain using a grazing angle scan (α) in a ME composite optimised for a specific microstructure. The details of strain around the interface CoFe₂O₄ (CFO) – 0.93Na_0.5Bi_0.5TiO₃ – 0.07BaTiO₃ (NBT-BT) was determined by performing ‘α’ scan, in order to gather information at various depths of the NBT-BT layer around maximum intensity (110) reflection. The strain around the interface was observed to dominate over a spatial region of ～20–30 nm away from the interface. The Piezoresponse force microscopy (PFM) studies performed near the interface reveal that the strain constrain experienced by the ferroelectric layer operates such that polarisation rotation and domain wall motion are constrained compared to the strain relaxed region of the film. For effective strain transfer, heterostructures grown with optimised thicknesses (～20–30 nm) exhibited a superior inverse piezomagnetic effect.     

The Chemistry of DPPH· Free Radical and Congeners

Since the discovery in 1922 of 2,2-diphenyl-1-(2,4,6-trinitrophenyl) hydrazyl stable free radical (DPPH^·), the chemistry of such open-shell compounds has developed continuously, allowing for both theoretical and practical advances in the free radical chemistry area. This review presents the important, general and modern aspects of the chemistry of hydrazyl free radicals and the science behind it.     

Use of La2O3 with 8YSZ as thermal barrier coating and its effect on thermal cycle behavior,microstructure, mechanical properties and performance of diesel engine operated by hydrogen-algae biodiesel blend

In this present work, the effect of lanthanum oxides (La₂O₃) on the thermal cycle behavior of TBC coatings and mechanical properties such as adhesion strength and microhardness of 8% Yttria Stabilized Zirconia (8YSZ) TBCs were investigated. CoNiCrAlY and aluminium alloy (Al–13%Si) were used as bond coat and substrate materials. 8YSZ and different wt % of La₂O₃ (10, 20, and 30%) top coatings were applied using the atmospheric plasma spray (APS) method. The thermal cycling test for TBC coated samples were conducted at 800 °C in the electric furnace. The XRD pattern shows that the La₂O₃ doped 8YSZ material transformed to cubic pyrochloric structured La₂Zr₂O₇ during thermal cycling. Further, the Taguchi-based grey relation analysis (GRA) method was applied to optimize the TBC coating parameters to achieve better mechanical properties such as adhesion strength and microhardness. And the optimized La₂O₃/8YSZ TBC coating was coated on CRDI engine combustion chamber components. The engine was tested with microalgae biodiesel and hydrogen, and the results were promising for the TBC-coated engine. The engine performance increased while using La₂O₃/8YSZ coated components, and the emissions from engine exhaust gas such as CO, HC, and smoke reduced considerably. It was found that there was no separation crack and spallation of the coating layer in the microstructure. Ultimately, the microstructural analysis of the optimized TBC coated piston sample after 50 h of running in the diesel engine confirmed that the developed coating had a superior thermal insulation effect and longer life.     

Sulfur doped biocarbon obtained from Sargassum spp. for the oxygen reduction reaction

Sulfured doped carbon electrocatalysts is synthesized from the waste biomass Sargassum spp. Two doping procedures are examined to determine which is better for Oxygen Reduction Reaction (ORR); one by doping biocarbon obtained from the pyrolysis of the biomass and the second through a process of in situ doping in autoclave. The electrocatalyst are obtained from pyrolysis of the sample at 700 °C, which is finally characterized as a metal free electrocatalyst for the ORR. The electrocatalyst are characterized by BET surface area analysis, Raman spectroscopy, X-ray Photoelectron Spectroscopy (XPS) and the electrochemical characterization is determined in 0.1 M KOH. The sample SSKPT-1 exhibits a promising electrocatalytic activity with an onset potential of 0.896 V vs RHE and a current density of 5 mA cm^?2 (at 0.2 V vs. RHE) which could be partly attributed to its high BET surface area of 2755 m² g^?1.     

Effect of utilization of hydrogen-rich reformed biogas on the performance and emission characteristics of common rail diesel engine

The utilization of renewable gaseous fuels in the diesel engine has gained significant interest in recent years due to its clean-burning nature and higher availability. In this study, hydrogen-rich reformed biogas was used as a gaseous fuel in a common rail diesel engine with diesel as pilot fuel. The hydrogen-rich reformed gas was synthesized through dry-oxidative reforming. The experimentations were performed in the load range from 6 to 24 N m with two different flow rates of gaseous fuel (0.5 and 1.5 kg/h) at a constant speed of 1800 RPM. The effects on engine performance parameters (brake thermal efficiency, brake specific energy consumption, and brake specific diesel consumption), combustion parameters (rate of pressure rise and maximum heat release rate) and emission parameters (Unburnt hydrocarbons, nitrogen oxides, carbon monoxide, and carbon dioxide) were assessed. The induction of gaseous fuel led to an increase in brake thermal efficiency by 10.5%, reduction in brake specific energy consumption by 13.6%, and a reduction of 26.4% in brake specific diesel consumption with a flow rate of 0.5 kg/h when compared to diesel-only mode at 24 N m load. The HC, NO_X and CO₂ emissions were reduced by 18.2%, 7.4% and 1.4% with a flow rate of 0.5 kg/h when compared to diesel-only mode at 24 N m load due to lower availability of carbon content in the combustible mixture. The utilization of renewable fuel like hydrogen-rich reformed biogas has great potential for overcoming the issue related to both biogas and hydrogen in diesel engines. Moreover, the higher diesel substitution also demonstrates the potential for cost-saving and fossil fuel conservation.     

定距螺旋桨对船用主机外特性的要求分析

为解决定距螺旋桨与船用主机在船舶运行工况的机桨匹配问题,结合船舶系泊和航行试验的相关标准,分析和归纳船舶运行数据,将实船测试与船机桨匹配理论计算相结合,得出运输船和拖轮在常用工况及特殊工况下定距螺旋桨对主机外特性的定量要求,为配套不同细分市场时船用主机的优化和开发提供参考依据。     

Resistance reduction effect of potassium bismuth titanate doping in yttrium–manganese co-doped medium Curie temperature barium titanate lead free ceramics through improved synthesis process

Through improved synthesis process, resistance reduction effect of (K_0.5Bi_0.5)TiO₃ (KBT) doping in Y–Mn co-doped BaTiO₃ (BT) lead free ceramics was investigated. By different doping methods (doping K₂O, Bi₂O₃ and TiO₂ or synthesized KBT), medium Curie temperature (around 130 °C) lead free BT ceramics were obtained with ultra-low resistivity (13.84 Ωcm) with a temperature maintaining process at 700 °C. In this contribution, effect of sintering process and doping methods is discussed in detail.     

内燃机活塞环表面处理技术

活塞环在内燃机中有着支撑、密闭、储油、导热的作用,内燃机活塞环制备材料应该具备优良的加工性能、耐高温、耐腐蚀、导热性好且具有良好的强韧性,较好的与气缸材料表面的磨合性能。球墨铸铁和专用钢材已经成为制备内燃机活塞环的基础材料,目前国内外采用多种表面处理技术比如:镀铬、氮化、PVD与CVD镀膜、喷钼、喷涂陶瓷层等表面处理工艺进行表面改性,提高内燃机活塞环的使用寿命和使用性能。需要不断研究和开发新的内燃机活塞环的表面处理技术来满足实际生产和应用中内燃机越来越高的要求。     

Modelling,simulation and identification of an engine air path electromechanical actuator

This paper deals with the modelling and the identification of an electromechanical Diesel engine actuator. The studied Bosch GPA-S actuator is designed for swirl/tumble flaps to control the air amount entering into the cylinder. This study aims to design a complete simulator that reproduces, with sufficient accuracy, the actuator dynamics taking into account the effects of the friction phenomenon. Hence, an overview of the actuator structure and its operation principle is first given. Then, its mathematical model as well as the nonlinearity, related to its behaviour, is discussed. Next, three identification procedures, which allow estimating both the system parameters and the friction model coefficients, are introduced. Finally, simulation results, using MATLAB, and experimental results, using LabVIEW, are presented demonstrating the effectiveness of the proposed techniques.