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     

溶胀嵌入脂肪酸分子制备高脱硼反渗透膜

采用“溶胀-嵌入-收缩”方法改性聚酰胺反渗透膜，制备了一种高脱硼反渗透膜。通过甲醇溶胀增加了高分子链之间的距离，为疏水性癸酸分子的嵌入提供了场所，然后在压力和浓差极化共同作用下，改性分子选择性嵌入聚酰胺膜的孔内；当甲醇分子离开后，聚酰胺膜收缩将癸酸分子固定在高分子网络中。实验借助溶胀和分子嵌入以及溶胀后的收缩调节聚酰胺膜的孔径大小；利用脂肪酸的疏水性降低聚酰胺膜的极性，从而实现增加空间位阻和减少氢键结合位点数量的目的。实验结果显示，改性膜的脱硼率和截盐率均明显升高，截盐率从90.36%增加到96.46%，脱硼率从未改性膜的47.85%增加到77.32%，渗透液的硼含量达到WTO的使用标准。虽然水和硼的渗透性均下降，但是水和硼的渗透选择性增加，证明该方法有利于提高水硼选择性。     

高密度聚乙烯/铅硼复合材料屏蔽性能和力学性能研究

研究了高密度聚乙烯/铅硼复合材料的屏蔽性能和力学性能，通过屏蔽仿真比较了密度及碳化硼（B4C）含量对屏蔽性能的影响，通过试验比较了B4C含量对屏蔽性能、弯曲强度及冲击强度的影响。仿真结果表明,随聚乙烯/铅硼复合材料密度升高，快中子屏蔽性能下降，热中子屏蔽性能和γ屏蔽性能提高；保持聚乙烯/铅硼复合材料密度不变，随B4C含量的提高，中子屏蔽性能提高而γ屏蔽性能下降;实验数据表明,随B4C含量的升高，高密度聚乙烯/铅硼材料的快中子屏蔽性能、热中子屏蔽性能升高，γ屏蔽系数下降，冲击强度和弯曲强度下降明显，屏蔽性能测试结果和仿真结果规律性相符；综合仿真结果和实验数据表明，含B4C 2 %左右的高密度聚乙烯/铅硼复合材料同时具有较好的屏蔽性能和力学性能。     

不同制样方法对直流辉光放电质谱法测定氮化硼中27种杂质元素的影响

讨论了3种制样方法对直流辉光放电质谱法(dc-GDMS)检测氮化硼中的Na、Mg、Al、Si等27种杂质元素的影响。3种制样方法分别如下所示:方法1,直接把氮化硼压在铟薄片上;方法2,把氮化硼压在铟薄片上后,再盖上一层铟罩;方法3,把压碎后的氮化硼放在针状钽勺上。在优化的辉光放电参数下对比了3种不同制样方法对基体信号强度的影响。试验表明:在方法1中,当氮化硼尺寸约为3mm×3mm,厚度小于1mm时,基体¹¹B的信号可达1.8×10⁷ cps;在方法2中,选择铟孔大小合适的铟罩,基体¹¹B的信号可达1.0×10⁷ cps;方法3获得基体信号强度比方法1、方法2高一个数量级。大部分元素在中分辨率下可获得较好的结果,而对于在高分辨率下也较难分离的元素,可选择丰度较低的同位素在中分辨率下进行测定,如Ge选择⁷⁰Ge⁺,Se选择⁸²Se⁺,Cd选择¹¹¹Cd⁺,Sn选择¹¹⁹Sn⁺,Ag选择¹⁰⁹Ag⁺,Pt选择¹⁹⁴Pt⁺。氮化硼中的杂质元素含量可通过样品片中待测元素含量减去来自于铟薄片或钽勺中该元素贡献的含量来计算获得。将样品平行测定5次,相对标准偏差均在20%以内。对于Al、Si、Ti等元素的测定,3种制样方法的测定结果基本一致;方法1、方法2中检测到的In含量较大,使得铟中的Ni、Cu对氮化硼的测定值影响较大;方法3由于钽中Fe、Cu的贡献导致氮化硼中Fe、Cu的检测值较大,但方法3获得的基体信号强度大,可降低部分元素的检出限,如Cr、Mn、Ga、Ge等。综上所述,方法3为优选方法。     

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。     

用二次离子质谱和扩展电阻探针技术测量硅中注入硼的深度分布及扩展电阻探针技术分辨率的估算

利用二次离子质谱和扩展电阻探针技术测量了硅中注入硼的深度分布 .在适当的测量深度 ,用扩展电阻探针技术测得的结果对二次离子质谱技术测量的结果进行了标定 ,从而得到硅片中硼原子的深度分布 .用近似模型估算了扩展电阻探针针尖半径对测试分辨率的影响 .若探针针尖半径为r0 ,测量斜面的角度为 ξ ,在用扩展电阻探针技术测量载流子浓度的深度分布时 ,可以近似认为深度分辨率为 7 86r0 sinξ.还定性讨论了样品表面耗尽层对扩展电阻探针技术的影响.