Charge Transport Calculation along Two-Dimensional Metal/Semiconductor/Metal Systems

Two-dimensional transistors are promising candidates for the next generation of nanoscale devices. Like the other alternatives, they also encounter problems such as instability under standard condition (STP), low channel mobility, small band gaps, and difficulty to integrate metal contacts. The latter poses a great challenge since metal/semiconductor interface significantly affects the transistor‘s performance. Some of these obstacles can be solved by using two-dimensional transition metal di-chalcogenides (TMDC) materials. In this study, we performed charge transport calculation based on density functional theory (DFT) followed by wave dynamics to evaluate the performance of six two-dimensional TMDC metal/semiconductor/metal systems. Each semiconductor monolayer was laterally connected, at both ends to metal contacts consisting of VS₂ or FeS₂ monolayers. We found that charge transport was more efficient in systems containing a CrS₂ semiconductor monolayer compared to systems with MoS₂ or WS₂ as the semiconductor monolayer. The electronic characterization of the monolayer TMDC materials by DFT estimates well the trend in charge transport efficiency calculated using wave packet dynamics.     

Nickel cobalt oxide nanowires-modified hollow carbon tubular bundles for high-performance sodium-ion hybrid capacitors

Sodium-ion hybrid capacitors are a prospective energy storage device candidate that couples the superiorities of battery-type and capacitive storage mechanisms. In this study, we fabricate a composite of NiCo₂O₄ nanowires with carbon tubular bundles (CTBs) via a facile hydrothermal and annealing procedure. The density functional theory (DFT) calculations are performed to evaluate the bonding strength between the two components of the composite, the binding energy of the NiCo₂O₄ is calculated to be −0.952 J m⁻², indicating that the NiCo₂O₄ nanowires can be stabilized on both sides of the carbon tubular bundles, which leads to a good cycling performance. Moreover, the composite in this work exhibits a metallic property because of the introduction of carbon material. As expected, when used for sodium storage, the NiCo₂O₄/CTBs shows a high capacity of 298 mA h g⁻¹ at 1 A g⁻¹ and high capacity retention of 92% after 500 cycles, which are superior than the bare NiCo₂O₄ electrode. Consequently, the sodium-ion hybrid capacitor is also assembled with NiCo₂O₄/carbon tubular bundles and commercial activated carbon, which achieves high energy density of 99 Wh kg⁻¹ in a wide potential range from 0.5 V to 4.0 V.     

国内功能涂料的研究进展

介绍了国内功能涂料方面的研究进展,包括水性防火阻尼双功能涂料、低发射低反射涂料、电热涂料、长大型隧道用多功能纳米涂料、电磁波屏蔽涂料、智能控温涂料、氧化石墨烯/聚氨酯复合紫外光固化涂料、调湿抗菌涂料、隔热/耐磨透明涂料、太阳热反射涂料、转移涂料、自闭性聚合物水泥防水涂料、低VOC(挥发性有机物)常温固化氟碳涂料、水性硅藻内墙净化功能涂料、多功能净味绿色涂料、带湿带锈涂料、干粉质感涂料、抗碳化涂料、发光涂料、防涂鸦抗粘贴涂料等。     

A novel anions and cations co-doped strategy for developing high-performance cobalt-free cathode for intermediate-temperature proton-conducting solid oxide fuel cells

The sluggish activity of cathode at intermediate-temperature limits commercialization of proton-conducting solid oxide fuel cells (H-SOFCs). In this investigation, a novel cathode of Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_2.9−δF_0.1 was successfully developed by co-doping of anion F and cations Ca, Sn, Y. We studied the effect of F⁻-doping on phase structure, electrical conductivity and electrochemical properties of the cell. Compared with Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_3−δ, F⁻-doped Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_3−δ exhibited higher conductivity. Composite cathode consisting of Ba_0.95Ca_0.05Fe_0.85Sn_0.05Y_0.1O_2.9−δF_0.1 and Sm_0.2Ce_0.8O_2−δ was applied in H-SOFCs with BaZr_0.1Ce_0.7Y_0.2O_3−δ electrolyte which achieves an encouraging performance with the maximum power density of 1050 mW cm⁻² and polarization resistance of 0.04 Ω cm² at 700 °C. The result of First-principles calculations based on spin-polarized Density Functional Theory shows that doping of F⁻ reduces the activation energy required for migration of oxygen ions. These results demonstrate that the anions and cations co-doped strategy can provide a new horizon for the cathode in H-SOFCs.     

Doping sp-hybridized B atoms in graphyne supported single cobalt atoms for hydrogen evolution electrocatalysis

Electrochemical water splitting to hydrogen is considered as a promising approach for clean H₂ production. However, developing highly active and inexpensive electrocatalysts is an important part of the hydrogen evolution reaction (HER). Herein, we present a multifaceted atom (sp²-and sp-hybridized boron) doping strategy to directly fine-modify the electronic structures of the active site and the HER performance by the density functional theory calculations. It is found that the binding strength between the Co atom and the B doped graphyne nanosheets can be enhanced by doping B atoms. Meanwhile, the Co@B₁-GY and Co@B₂-GY catalysts exhibit good thermodynamic stability and high HER catalytic activity. Interestingly, the Co@B₂-GY catalyst has an ideal HER performance with the ΔG_H* value of −0.004 eV. Moreover, the d-band center of the Co atoms is upshifted by the sp²-or sp-hybridized B dopants. The concentrations of the sp-hybridized B atoms have a positive effect on the electrons transformation of the Co atoms. The interaction between the H and Co atoms becomes strong with the increase of the concentrations of the sp-hybridized B atoms and thus the corresponding catalysts show sluggish HER kinetics. This investigation could provide useful guidance for the experimental groups to directly and continuously control the catalytic activity towards HER by precisely doping multifaceted atoms.     

Autochthonous white grape pomaces as bioactive source for functional jams

Seeds and skins from grape pomaces of Pecorello and Mantonico cv underwent extraction (ultrasound–assisted or maceration), in order to obtain added-value ingredients for the production of a functional pear jam. The antioxidant features of the extracts were tested by in vitro colorimetric assays. Among seeds, Mantonico by maceration (MSC) showed the best results, as well as Mantonico by ultrasound-assisted extraction (MBs) among skin extracts. The selected extracts were fully characterised by NMR and MS techniques, confirming the presence of many polyphenols, flavonoids and tannins among others. Pectin was then derivatised by the grafting procedure with the active molecules of MBs and MSC. The latter produced the best antioxidant polymer also without toxicity evaluated using Caco-2 cells and was used for the jam preparation. The functional pear jam showed improved antioxidant performances in comparison with its non-functional counterparts as well as its maintenance over time (15 days).     

Amaranth functional cookies exert potential antithrombotic and antihypertensive activities

In this study, amaranth flour was used as an ingredient to prepare gluten-free cookies. The production process and attributes of amaranth cookies were characterised, and the potential use of amaranth flour as a functional ingredient was analysed. Cookies exhibited a non-uniform reddish brown colour and a cookie factor ratio of 4.5 ± 0.6. Storage studies indicated that after 3 weeks at room temperature cookies presented slight variations in the texture. Simulated gastrointestinal digestion of this product was able to release peptides capable of exerting potential antithrombotic and antihypertensive activities, IC₅₀ values of 0.22 ± 0.04 and 0.23 ± 0.03 mg mL⁻¹ protein, respectively. This work demonstrates for the first time that food made with amaranth flour exerts potential antithrombotic and antihypertensive activity. In conclusion, these amaranth cookies could be an alternative way of incorporating potentially health beneficial products for people who choose a conscious diet, including coeliac or vegan consumers.     

Effects of Sr2+ substitution on the crystal structure,Raman spectra,bond valence and microwave dielectric properties of Ba3-xSrx(VO4)2 solid solutions

The effects of Sr²⁺ substitution for Ba²⁺ on microwave dielectric properties and crystal structure of Ba_3-xSr_x(VO₄)₂ (0 ≤ x ≤ 3, BSVO) solid solution were investigated. Such Sr²⁺ substitution contributes to significant reduction in sintering temperature from 1400 °C to 1150 °C. Both permittivity (∑_r) and quality factor (Q × f) values decreased with increasing x value, which was determined to be related with the descending values of average polarizability and packing fraction, whereas the increase in τ_f value was explained by the decreased average VO bond length, A-site bond valence. BSVO ceramics possessed encouraging dielectric performances with ∑_r = 12.2–15.6 ± 0.1, Q × f = 44,340 - 62,000 ± 800 GHz, and τ_f = 24.5–64.5 ± 0.2 ppm/°C. Low-temperature sintering was manipulated by adding B₂O₃ as sintering additive for the representative Sr₃V₂O₈ (SVO) ceramic and only 1 wt.% B₂O₃ addition successfully contributed to a 21.7% decrease in sintering temperature to 900 °C, showing good chemical compatibility with silver electrodes, which render BSVO series and SVO ceramics potential candidates in multilayer electronic devices fabrication.     

Supercharged Proteins and Polypeptides

Electrostatic interactions play a vital role in nature. Biomacromolecules such as proteins are orchestrated by electrostatics, among other intermolecular forces, to assemble and organize biochemistry. Natural proteins with a high net charge exist in a folded state or are unstructured and can be an inspiration for scientists to artificially supercharge other protein entities. Recent findings show that supercharging proteins allows for control of their properties such as temperature resistance and catalytic activity. One elegant method to transfer the favorable properties of supercharged proteins to other proteins is the fabrication of fusions. Genetically engineered, supercharged unstructured polypeptides (SUPs) are just one promising fusion tool. SUPs can also be complexed with artificial entities to yield thermotropic and lyotropic liquid crystals and liquids. These architectures represent novel bulk materials that are sensitive to external stimuli. Interestingly, SUPs undergo fluid–fluid phase separation to form coacervates. These coacervates can even be directly generated in living cells or can be combined with dissipative fiber assemblies that induce life-like features. Supercharged proteins and SUPs are developed into exciting classes of materials. Their synthesis, structures, and properties are summarized. Moreover, potential applications are highlighted and challenges are discussed.