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1.
《International Journal of Hydrogen Energy》2022,47(99):41783-41794
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. 相似文献
2.
边坡位移的时间序列曲线存在复杂的非线性特性,传统的预测模型精度不足以满足预测要求。为此提出了基于变分模态分解的鸟群优化-核极限学习机的预测模型,并用于河北省某水泥厂的边坡位移预测。该方法首先采用VMD把边坡位移序列分解为一系列的有限带宽的子序列,再对各子序列分别采用相空间重构并用核极限学习机预测,采用鸟群算法优化相空间重构的嵌入维度和KELM中惩罚系数和核参数三个数值,以取得最优预测模型。最后将各个子序列预测值叠加,得到边坡位移的最终预测值。结果表明:和KELM、BSA-KELM、EEMD-BSA-KELM模型相比,基于VMD的BSA-KELM预测精度更高,为边坡位移的预测提供一种有效的方法。 相似文献
3.
Woong-Kee Loh 《计算机、材料和连续体(英文)》2021,66(2):1251-1267
Many database applications currently deal with objects in a metric space. Examples of such objects include unstructured multimedia objects and points of interest (POIs) in a road network. The M-tree is a dynamic index structure that facilitates an efficient search for objects in a metric space. Studies have been conducted on the bulk loading of large datasets in an M-tree. However, because previous algorithms involve excessive distance computations and disk accesses, they perform poorly in terms of their index construction and search capability. This study proposes two efficient M-tree bulk loading algorithms. Our algorithms minimize the number of distance computations and disk accesses using FastMap and a space-filling curve, thereby significantly improving the index construction and search performance. Our second algorithm is an extension of the first, and it incorporates a partitioning clustering technique and flexible node architecture to further improve the search performance. Through the use of various synthetic and real-world datasets, the experimental results demonstrated that our algorithms improved the index construction performance by up to three orders of magnitude and the search performance by up to 20.3 times over the previous algorithm. 相似文献
4.
《Ceramics International》2022,48(6):7622-7628
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) – 0.93Na0.5Bi0.5TiO3 – 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. 相似文献
5.
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. 相似文献
6.
《International Journal of Hydrogen Energy》2022,47(70):30172-30177
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. 相似文献
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9.
Through improved synthesis process, resistance reduction effect of (K0.5Bi0.5)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. 相似文献
10.
In this study, 30 subjects were exposed to different combinations of air temperature (Ta: 24, 27, and 30°C) and CO2 level (8000, 10 000, and 12 000 ppm) in a high-humidity (RH: 85%) underground climate chamber. Subjective assessments, physiological responses, and cognitive performance were investigated. The results showed that as compared with exposure to Ta = 24°C, exposure to 30°C at all CO2 levels caused subjects to feel uncomfortably warm and experience stronger odor intensity, while increased mental effort and greater intensity of acute health symptoms were reported. However, no significant effects of Ta on task performance or physiological responses were found. This indicated that subjects had to exert more effort to maintain their performance in an uncomfortably warm environment. Increasing CO2 from 8000 to 12 000 ppm at all Ta caused subjects to report higher rates of headache, fatigue, agitation, and feeling depressed, although the results were statistically significant only at 24 and 27°C. The text typing performance and systolic blood pressure (SBP) decreased significantly at this exposure, whereas diastolic blood pressure (DBP) and thermal discomfort increased significantly. These effects suggest higher arousal/stress. No significant interaction effect of Ta and CO2 concentration on human responses was identified. 相似文献