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.     

Epitaxial Growth of 2D Materials on High-Index Substrate Surfaces

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.     

Heat propagation in thermally conductive polymers of PA6 and hexagonal boron nitride

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.     

Study of the synergistic effect of boron nitride and carbon nanotubes in the improvement of thermal conductivity of epoxy composites

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     

Pressure infiltration of boron nitride preforms with molten aluminum

The infiltration of compacted cubic BN (cBN) with molten aluminum has been investigated as a potential route for a cheap and easy method of manufacturing cBN/metal composites. CBN compacts have been infiltrated with molten Al at a temperature between 670 and 800 °C and pressure of 15 MPa in vacuum. At these temperatures no pronounced interactions between hexagonal and cubic BN with Al was observed, allowing the complete infiltration of cBN with 12 μm mean grain size. After infiltration at 800 °C, the temperature was increased without pressure to convert aluminum into borides and AlN. The hardness of the resulting materials depends on the content of hexagonal, cubic BN and the rate of conversion of Al into borides and AlN. The infiltration height of less than 1 mm obtained from infiltrating the 3 μm cBN powder green compacts gave a hardness of 22.0 ± 0.6 GPa after heat treatment.     

掺硼非晶硅薄膜的微结构和电学性能研究

以硅烷(SiH4)和硼烷(B2H6)为气相反应先驱体，采用等离子体增强化学气相沉积法，(PECVD)制备出能应用于液晶光阀光导层的硼掺杂非晶氢硅薄膜。X射线衍射、原子力显微镜和光、暗电导测试表明，一定程度的硼掺杂提高了非晶氢硅薄膜的电导率、降低了非晶氢硅薄膜的光、暗电导比；硼掺杂促进薄膜晶态率的增加和硅晶粒尺寸的增大，薄膜的结晶状态将逐渐从非晶硅过渡到纳米硅，最后发展为多晶硅。红外吸收谱研究表明了大量的硼原子与硅、氢原子之间能形成某些形式的复合体，仅有少量硼元素对受主掺杂有贡献。     

纯镁对碳化硼颗粒的常压浸渗

本文研究了纯镁对不同致密度的碳化硼(B₄C)颗粒基片的常压浸渗性;讨论了镁液对B₄C颗粒聚集体常压浸渗的影响因素;提出了浸渗模型。研究表明,纯镁在氩气保护下,800～850℃温度范围保温30min即可浸渗B₄C颗粒聚集体。浸渗深度和宽度随加热温度升高和保温时间延长而增加;常压浸渗的B₄C_P/Mg复合材料具有很高的硬度,B₄C颗粒在基体中分布较均匀。     

立方氮化硼（c－BN）膜的制备、性能及应用

本文综合分析了立方氮化硼（ｃ－ＢＮ）膜的制备方法，介绍了ｃ－ＢＮ膜的结构及其机械、电学、光学和热学性能。最后总结了ｃ－ＢＮ膜在机械和电子领域的应用概况。     

定量电子晶体学硼对Ni3Al的电荷密度分布的影响

阐述了定量电子晶体学测定晶体电荷密度分布的基本原理和方法，不足之处和改善途径。以硼对Ｎｉ３Ａｌ的电荷密度分布的影响为实例，介绍了定量电子晶体学在研究晶体电子结构方面的应用前景。     

B2O3/TiO2-ZrO2催化剂上环己酮肟的气相Beckmann重排反应

用共沉淀法制备了TiO2-ZrO2复合氧化物载体，BET，DTA，XRD表征结果表明，该复合载体具有较大的比表面和较好的热稳定性，对于环己酮肟气相Beckmann重排反应制己内酰胺，用复合载体制备的B2O3／TiO2-ZrO2催化剂，比分别以TiO2,ZrO2为载体所制备的B2O3/TiO2和B2O3／ZrO2催化剂具有更高的活性和选择性，实验表明，催化剂表面中等强度的酸位是环己酮肟气相Beckmann重排反应的有效活性中心。