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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.
Recently, the successful synthesis of wafer-scale single-crystal graphene, hexagonal boron nitride (hBN), and MoS2 on transition metal surfaces with step edges boosted the research interests in synthesizing wafer-scale 2D single crystals on high-index substrate surfaces. Here, using hBN growth on high-index Cu surfaces as an example, a systematic theoretical study to understand the epitaxial growth of 2D materials on various high-index surfaces is performed. It is revealed that hBN orientation on a high-index surface is highly dependent on the alignment of the step edges of the surface as well as the surface roughness. On an ideal high-index surface, well-aligned hBN islands can be easily achieved, whereas curved step edges on a rough surface can lead to the alignment of hBN along with different directions. This study shows that high-index surfaces with a large step density are robust for templating the epitaxial growth of 2D single crystals due to their large tolerance for surface roughness and provides a general guideline for the epitaxial growth of various 2D single crystals. 相似文献
3.
《Ceramics International》2020,46(4):4148-4153
The ferroelectric photovoltaic (FPV) effect obtained in inorganic perovskite ferroelectric materials has received much attention because of its large potential in preparing FPV devices with superior stability, high open-circuit voltage (Voc) and large short-circuit current density (Jsc). In order to obtain suitable thickness for the ferroelectric thin film as light absorption layer, in which, the sunlight can be fully absorbed and the photo-generated electrons and holes are recombined as few as possible, we prepare Pb0.93La0.07(Zr0.6Ti0.4)0.9825O3 (PLZT) ferroelectric thin films with different layer numbers by the sol-gel method and based on these thin films, obtain FPV devices with FTO/PLZT/Au structure. By measuring photovoltaic properties, it is found that the device with 4 layer-PLZT thin film (~300 nm thickness) exhibits the largest Voc and Jsc and the photovoltaic effect obviously depends on the value and direction of the poling electric field. When the device is applied a negative poling electric field, both the Voc and Jsc are significantly higher than those of the device applied the positive poling electric field, due to the depolarization field resulting from the remnant polarization in the same direction with the built-in electric field induced by the Schottky barrier, and the higher the negative poling electric field, the larger the Voc and Jsc. At a -333 kV/cm poling electric field, the FPV device exhibits the most superior photovoltaic properties with a Voc of as high as 0.73 V and Jsc of as large as 2.11 μA/cm2. This work opens a new way for developing ferroelectric photovoltaic devices with good properties. 相似文献
4.
Thermally conductive polymers offer new possibilities for the heat dissipation in electric and electronic components, for example, by a three‐dimensional shaping of the heat sinks. To face safety regulations, improved fire performance of those components is required. In contrast to unfilled polymers, those materials exhibit an entirely different thermal behavior. To investigate the flammability, a phosphorus flame retardant was incorporated into thermally conductive composites of polyamide 6 and hexagonal boron nitride. The flame retardant decreased the thermal conductivity only slightly. However, the burning behavior changed significantly, due to a different heat propagation, which was investigated using a thermographic camera. An optimum content of hexagonal boron nitride for a sufficient thermal conductivity and fire performance was found between 20 and 30 vol%. The improvement of the fire performance was due to a faster heat release out of the pyrolysis zone and an earlier decomposition of the flame retardant. For higher contents of hexagonal boron nitride, the heat was spread faster within the part, promoting an earlier ignition and increasing the decomposition rate of the flame retardant. 相似文献
5.
Isaac Isarn Leïla Bonnaud Lluís Massagus ngels Serra Francesc Ferrando 《Polymer International》2020,69(3):280-290
The enhancement of the thermal conductivity, keeping the electrical insulation, of epoxy thermosets through the addition of pristine and oxidized carbon nanotubes (CNTs) and microplatelets of boron nitride (BN) was studied. Two different epoxy resins were selected: a cycloaliphatic (ECC) epoxy resin and a glycidylic (DGEBA) epoxy resin. The characteristics of the composites prepared were evaluated and compared in terms of thermal, thermomechanical, rheological and electrical properties. Two different dispersion methods were used in the addition of pristine and oxidized CNTs depending on the type of epoxy resin used. Slight changes in the kinetics of the curing reaction were observed in the presence of the fillers. The addition of pristine CNTs led to a greater enhancement of the mechanical properties of the ECC composite whereas the oxidized CNTs presented a greater effect in the DGEBA matrix. The addition of CNTs alone led to a marked decrease of the electrical resistivity of the composites. Nevertheless, in the presence of BN, which is an electrically insulating material, it was possible to increase the proportion of pristine CNTs to 0.25 wt% in the formulation without deterioration of the electrical resistivity. A small but significant synergic effect was determined when both fillers were added together. Improvements of about 750% and 400% in thermal conductivity were obtained in comparison to the neat epoxy matrix for the ECC and DGEBA composites, respectively. © 2019 Society of Chemical Industry 相似文献
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8.
Hiroshi Takamatsu Hikaru Yamashiro Nobuo Takata Hiroshi Honda 《International Journal of Refrigeration》2003,26(6):79
Heat and mass transfer in a falling film vertical in-tube absorber was studied experimentally with LiBr aqueous solution. The presented results include the effect of solution flow rate, solution subcooling and cooling water temperature on the absorption in a smooth copper tube 16.05 mm I.D. and 400 mm long. The experimental data in the previous report for a 1200-mm-long tube was also re-examined and compared. It was demonstrated by the observation of the flow in the tube that the break down of the liquid film into rivulets leads to deterioration of heat and mass transfer at lower film Reynolds number or in longer tubes. An attempt to evaluate physically acceptable heat and mass transfer coefficients that are defined with estimated temperature and concentration at the vapor–liquid interface was also presented. 相似文献
9.
C. Lavoie F. M. d Heurle C. Detavernier C. Cabral Jr. 《Microelectronic Engineering》2003,70(2-4):144-157
In this paper, we review some of the advantages and disadvantages of nickel silicide as a material for the electrical contacts to the source, drain and gate of current and future CMOS devices. We first present some of the limitations imposed on the current cobalt silicide process because of the constant scaling, of the introduction of new substrate geometries (i.e. thin silicon on insulator) and of the modifications to the substrate material (i.e. SiGe). We then discuss the advantages of NiSi and for each of the CoSi2 limitations, we point out why Ni is believed to be superior from the point of view of material properties, miscibility of phases and formation mechanisms. Discussion follows on the expected limitations of NiSi and some of the possible solutions to palliate these limitations. 相似文献
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