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.     

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     

Data sharing mechanism of various mineral resources based on blockchain

Basins with various mineral resources coexisting and enriching often occupy an important strategic position. The exploration of various mineral resources is repetitive at present due to unshared data and imperfect management mechanism. This situation greatly increases the cost of energy exploitation in the country. Traditional data-sharing mode has several disadvantages, such as high cost, difficulty in confirming the right of data, and lack of incentive mechanism, which make achieving real data sharing difficult. In this paper, we propose a data-sharing mechanism based on blockchain and provide implementation suggestions and technical key points. Compared with traditional data-sharing methods, the proposed data-sharing mechanism can realize data sharing, ensure data quality, and protect intellectual property. Moreover, key points in the construction are stated in the case study section to verify the feasibility of the data-sharing system based on blockchain proposed in this paper.     

Learning keyword phrases from query logs of USPTO patent examiners for automatic query scope limitation in patent searching

Professional search in patent repositories poses several unique challenges. One key requirement is to search the entire affected space of concepts, following well-defined procedures to ensure traceability of results obtained. Several techniques have been introduced to enhance query generation, preferably via automated query term expansion, to improve retrieval effectiveness. Currently, these approaches are mostly limited to computing additional query terms from patent documents based on statistical measures. For conceptual search to solve the limitation of traditional keyword search standard dictionaries are used to provide synonyms and keyword phrases for query refinement. Studies show that these are insufficient in such highly specialized domains. In this paper, we present an approach to extract keyword phrases from query logs created during the validation procedure of the patent applications. This creates valuable domain-specific lexical databases for several specific patent classes that can be used to both expand as well as limit the scope of a patent search. This provides a more powerful means to guide a professional searcher through the search process. We evaluate the lexical databases based on real query sessions of patent examiners.     

Malic acid production from renewables: a review

Malic acid derived from fossil resources is currently applied in the food and beverage industries with a medium global production capacity. However, in the transition from a fossil-based to a bio-based economy, biotechnologically produced l -malic acid may become an important platform chemical with many new applications, especially in the field of biopolymers. In this review, currently used petrochemical production routes to dl -malic acid are outlined and insights into possible bio-based alternatives for microbial l -malic acid production are provided. Besides ecological reasons, the possibility to produce enantiopure l -malic acid by microbial fermentation is the biggest advantage over chemical synthesis. State-of-the-art and open challenges concerning production host engineering, substrate choice and downstream processing are addressed. With regard to production hosts, a literature overview is given covering the leading natural production strains of Aspergillus, Ustilago and Aureobasidium, as well as Escherichia coli as the most important engineered recombinant host. The utilization of renewable substrates as an alternative to glucose is emphasized in particular as a key aspect for a competitive bio-based production. Out of the alternative substrates discussed in this review, the industrial side-streams crude glycerol and molasses seem to be most promising for large-scale l -malic acid production. © 2019 The Authors. Journal of Chemical Technology & Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.     

流域泥沙灾害与泥沙资源性的研究

泥沙灾害与泥沙资源性是流域泥沙的重要属性,二者在一定条件下可以相互转化。本文论述了泥沙淤积、泥沙冲刷、岸滩崩塌、山地崩塌与泥石流、粗沙淤积的土地沙化等泥沙灾害,指出泥沙灾害具有时空分布的不均匀性、渐变性或突发性、群发性、转化性及危害严重性等;流域泥沙资源化的主要途径包括填海造陆及造地、引洪淤灌、堤防淤临淤背、建筑材料、湿地形成(河流、湖泊与河口海岸)等,指出流域泥沙资源化及其优化配置既要解决思想观念、基本理论、目标效益等方面的问题,还要考虑与水资源联合配置问题。     

大同市水资源开发利用状况与承载能力的思考

文中分析了大同市水资源开发利用的状况，并对水资源承载能力的有关问题进行了讨论。     

大同市节水型社会建设的探讨

大同市是全国108个比较严重缺水城市之一，人均水资源量不足全国的1/10（全国人均水资源量2231m^3），稍超过全省的1／2（全省人均水资源量388m^3），市中心城区工农业及城市生活用水近20年来靠超采地下水来支撑。文中就大同市水资源供需不平衡的现状，提出大同市节水型社会建设的必要性，及今后水资源开源和节流的措施。     

水资源承载力及其研究

文章简要介绍了我国水资源情况,分析了我国水资源承载力与可持续发展的关系,并阐述了水资源承载力 研究的特点和方法。