多孔BN选择性去除燃油中硫化合物的密度泛函理论研究

选择性去除燃油中的硫化物对环境和人类健康具有重要意义。采用基于密度泛函理论（DFT）和含色散矫正的密度泛函理论（D-DFT）的方法，研究了多孔氮化硼（p-BN）及其空位缺陷对燃油中噻吩类硫化物及非硫化物的吸附行为及吸附选择性。结果表明：B—N极性键与硫化物极性分子之间的分子间力使p-BN能选择性去除燃油中的二苯并噻吩（DBT）；引入N、B空位缺陷后，缺陷能级与S原子形成化学相互作用并伴随电荷转移，进一步增强了p-BN对硫化物的吸附。通过对N、B空位缺陷形成能的计算，预测了合成含V_N、V_B的p-BN所需的化学条件：在富硼条件下，采用B₂H₄作为B源比采用B、α-B₁₂和BH₃等更有利于V_N的形成；而在富氮环境下采用N₂H₄作为N源比采用N₂、NH₃等更有利于V_B形成。为实验上有目的地合成高效吸附脱硫材料提供理论依据。     

Risk modelling of a hydrogen gasholder using Fuzzy Bayesian Network (FBN)

Gasholder is one of the principal types of storage for gaseous hydrogen. It plays an important role in the hydrogen production. Nonetheless, hydrogen leakage in gasholders may lead to great hazard and dire consequences such as fire and explosion. Therefore, safety analysis is vital for preventing such potential accidents. Root causes of hydrogen leakage and possible consequences were obtained using Bow-Tie analysis (BT). Then, to relax the limitation of BT in modelling uncertainties and conditional dependency, a Bayesian Network (BN) model for gasholder leakage was established by converting BT to BN (BTBN). In the meantime, in order to cope with the uncertainty of the failure data, the fuzzy logic based on expert judgment was applied. Unlike the traditional FTA, the proposed approach can be used for backward inference (i.e. accident tracing) of systems, which is particularly important to find the most critical causes of accident scenarios Based on the results of the study, the main influencing factors to the hydrogen gasholder leakage were human factor, that is, operation error, inspection not specified, inspection not performed and delay of inspection. The events missle (due to domino), lightning, vehicle collision, downstream compressor failure were the second level critical events in the failure of gasholder.     

Homogeneous dispersion of boron nitride nanoplatelets in powder feedstocks for plasma spraying

Hexagonal Boron nitride nanoplatelet (BNNP) with the combination of excellent mechanical properties, high-temperature thermal stability, and self-lubrication is a promising strengthening agent in plasma-sprayed composite coatings. However, it is a significant challenge to produce plasma sprayable feedstocks with homogeneously dispersed BNNPs owing to the intrinsic agglomeration of BNNPs. In this research, three powder preparation processes (electrostatic interaction, ball milling, and shear mixing) were employed to disperse BNNPs in Ni-Cr-Cr₂O₃ (NCCO) powders. The shear mixing process presents a competitive advantage in powder preparation, providing stable shear force and achieving exfoliated BNNPs homogeneous distribution in the composite powders. The spray drying technique was finally utilized to obtain spherical agglomerated BNNP-NCCO feedstocks with characteristics of relatively smooth surface and uniform size distribution. Hence, shear mixing and spray drying processes are expected to produce large-scale spherical composite powders with a homogeneous distribution of 2D layered nanomaterials for industrial application.     

Properties of super heat-resistant silicon carbide fibres with in situ BN coating

An in situ BN coating was prepared on the surface of a nearly stoichiometric continuous SiC fibre with trademark Cansas-3301 (C3). The coated fibre was then subjected to continuous pyrolysis at 1800 °C, obtaining a fibre named Cansas-BN-1800 (C18). After annealing in Ar at 1500 °C for 1 h, the strength retention ratio of C3 was 49%, and that of C18 was almost unchanged. The strength decrease of the C3 fibre was mainly caused by the formation of surface defects resulting from fibre decomposition and active oxidation. However, the in situ BN coating on C18 protected the fibre from forming surface defects, resulting in high strength. Due to slight growth of the grain and purification of the grain boundary during fast heating at 1800 °C, C18 showed excellent creep resistance in the range of 1200–1500 °C.     

BN/Al2O3 复合粉末及其聚合物基复合材料的制备与导热性能

采用固-液相共混法制备了多种BN/Al₂O₃复合粉末,通过冻融法和表面修饰法对BN进行了改性处理,改变表面修饰剂类型和摩尔比得到了前驱体和烧结态BN/Al₂O₃复合粉末,并利用机械混合法制备了聚合物基BN/Al₂O₃复合材料,并测试分析了其导热性能。结果表明,经冻融处理的BN分散性和界面相容性明显优于未经冻融处理的BN。多巴胺对BN的改性效果优于聚乙二醇。采用多巴胺作为表面修饰剂且BN与Al(NO₃)₃的摩尔比为1:1时,能够得到纳米Al₂O₃均匀包覆的微米BN粉末,即BN/Al₂O₃微纳复合粉末,其聚合物基复合材料的导热系数可达0.62 W·m^-1·K^-1,是纯聚合物导热系数的3倍,是采用纯微米BN粉末制备的聚合物基复合材料导热系数的1.5倍。在BN表面附着的Al₂O₃可以形成层状热传导通道,能够有效提高聚合物基BN/Al₂O₃复合材料的热导率。     

Enhanced catalytic activity of nanoshell carbon co-doped with boron and nitrogen in the oxygen reduction reaction

The use of carbon cathode catalysts in polymer electrolyte fuel cells instead of the current platinum catalysts is attracting increasing attention. We claim that two factors are important for enhancing the activity of carbon cathode catalysts in the oxygen reduction reaction (ORR): the formation of a nanoshell structure and co-doping with boron and nitrogen. Herein, we investigate the preparation and characterization of active ORR carbon catalysts that combine the above factors. Boron and nitrogen (BN)-doped nanoshell-containing carbon (BN-NSCC) was prepared by carbonizing a mixture of poly(furfuryl alcohol), cobalt phthalocyanine, melamine, and a trifluoroborane–methanol complex at 1000 °C. Transmission electron microscopy and X-ray photoelectron spectroscopy revealed the formation of nanoshell structures with distorted graphitic layers and the introduction of boron and nitrogen atoms, respectively. The ORR activity was evaluated in oxygen-saturated 0.5 mol dm^?3 H₂SO₄ using Koutecky–Levich analysis. The BN-NSCC showed an eight to ten times higher ORR activity than undoped NSCC, with an increased number of electrons participating in the reaction. Tafel analysis revealed a change in the rate-determining step caused by BN-doping. Thus, the combination of a nanoshell structure and co-doping with boron and nitrogen was found to improve the ORR activity of carbon catalysts.     

Microstructure and properties of BN/Ni-Cu composites fabricated by powder technology

Microsize Powders of Ni and Cu were prepared by water atomization technique to fabricate metal matrix composites containing various percentages of nanosized boron nitride particles (1, 2, 3, 4, 5 wt. % of BN in a matrix containing (20 wt. %Ni and 80 wt. %Cu). The prepared mixtures were cold compacted under 400 MPa, and sintered for 2 h at 1000 °C in a controlled atmosphere of 3:2 N₂/H₂ gas mixtures. The microstructure and the chemical composition of the prepared powders as well as the consolidated composites were investigated by X-ray diffraction as well as field emission scanning electron microscope (FESEM) equipped with an energy dispersive spectrometer (EDS). The produced Cu and Ni powders have spheroid shape of size less than 100 microns, but the investigated BN has an equiaxed particle shape and particle size of ～ 500 nm. It has been also observed that BN and Ni particles were homogeneously distributed in the Cu matrix of the present BN/Ni-Cu composites. The density, electrical resistivity, saturation magnetization and hardness of the composites were measured. It was observed that, by increasing BN content, the relative density was decreased, while the saturation magnetization, electrical resistivity and hardness were increased.     

Structural,electronic, and magnetic properties of zigzag-edged BN nanoribbons with 558-type line defects

The 558-type line defect is introduced into zigzag-edged BN nanoribbons (ZBNNRs), similar to that be found in graphene, and the structural, electronic, and magnetic properties for such defective ZBNNRs are investigated systematically. It shows that they are highly stable. In the nonmagnetic state, the metallic property of ZBNNRs remains unchanged regardless of the defect positions, but different defect positions give rise to different influences on the total DOS and PDOS at the Fermi level. Interestingly, in the magnetic state, the thermal stability of magnetism is enhanced greatly when the line defect appears at most positions, even comparable with room temperature. When the line defect position shifts from the B-edge to the N-edge, the transition from the half-metal to the magnetic semiconductor or spin unpolarized semiconductor is induced. And also, the response of defect ribbons to an in-plane transverse electric field is essentially different from defect-free ribbons, and the half-metallic feature can be enhanced by an electric field for the line defect introduced into certain positions in a ribbon.     

BN–Graphene Composites Generated by Covalent Cross‐Linking with Organic Linkers

Composites of boron nitride (BN) and carboxylated graphene are prepared for the first time using covalent cross‐linking employing the carbodiimide reaction. The BN_1–xG_x (x ≈ 0.25, 0.5, and 0.75) obtained are characterized using a variety of spectroscopic techniques and thermogravimetric analysis. The composites show composition‐dependent electrical resistivity, the resistivity decreasing with increase in graphene content. The composites exhibit microporosity and the x ≈ 0.75 composite especially exhibits satisfactory performance with high stability as an electrode in supercapacitors. The x ≈ 0.75 composite is also found to be a good electrocatalyst for the oxygen reduction reaction in fuel cells.     

氮化硼填充聚酰亚胺复合材料的制备及其亚胺化的研究

采用原位聚合法制备聚酰亚胺/氮化硼(PI/BN)复合材料,并对其进行表征分析.通过一系列不同偶联剂、催化剂含量等合成参数的优化,得到最佳性能的薄膜.采用称重法对薄膜的亚胺化及固化程度进行测定,黏度法对聚合物分子量的测定,使用FTIR,DSC和TG对单体、制备过程及最终复合材料的结构和热性能进行表征分析.结果表明,聚酰亚...