Methanol synthesis from CO2: a DFT investigation on Zn-promoted Cu catalyst

Research on Chemical Intermediates - The reaction steps during methanol synthesis from CO2/H2 are influenced by the type of catalysts such as pure Cu and Zn-decorated Cu. In this study, density...     

Halogen modified two-dimensional covalent triazine frameworks as visible-light driven photocatalysts for overall water splitting

The covalent triazine framework CTF-1 as a member of the two-dimensional covalent organic frameworks(COFs) is a category of novel metal-free photocatalysts for water splitting. The large band gap severely restricts its energy conversion efficiency. By means of the first-principles calculations, we proposed the decoration of CTF-1 by anchoring halogen atoms onto benzene moieties for improving the solar-to-hydrogen(STH) efficiency. The electronic structures reveal that the halogen substitution successfully decreases the band gap of CTF-1. Meanwhile, the calculated free energy changes along the reaction pathway indicate that all these COFs can spontaneously drive overall water splitting under light irradiation in a specific acid-base environment. The time-dependent ab initio non-adiabatic molecular dynamics simulations suggest that the electron-hole recombination periods of these COFs fall in a few to tens of nanoseconds. Excitingly, CTF-1 modified by linking six iodine atoms onto the benzene ring in the para-position(CTF-1-6I) shows a quite low band gap of 2.81 eV, indicating that it is a visible-light driven COF for overall photocatalytic water splitting. Correspondingly, CTF-1-6I also exhibits an extraordinarily promising STH efficiency of 3.70%, which is an order magnitude higher than that of the pristine CTF-1.     

Effects of nonlinearity of restoring springs on propulsion performance of wave glider

Nonlinear Dynamics - Wave glider is an unmanned surface vehicle that can directly convert wave energy into forward propulsion and fulfill long-term marine monitoring. A previous study suggested...     

Experimental study on the origin of lobe-cleft structures in a sand storm

Lobes and clefts are characteristic structures at the front of sand storms.In this paper,their original formation mechanism and geometric features are studied e...     

生物质气化技术的研究进展

生物质能是一种可再生能源,它来源于生物体(如植物、动物、微生物等)通过光合作用将太阳能转化为化学能,并以有机物的形式储存。生物质能可以在适当的条件下被转化为热能、电能、生物燃料等,是一种重要的替代传统化石能源的可持续能源。生物质气化作为生物质的开发路径之一,是利用生物质生产合成气的有效方式。本文综述了生物质气化技术的研究,包括传统气化技术、共气化技术、化学链气化技术以及超临界气化技术等。介绍了每个气化技术的实验研究,阐述了各个气化技术的特点;详细介绍了化学链气化中载氧体与共气化中掺杂剂的使用。本文旨在探索使生物质气化效率达到最优的方案,并列举了目前存在的局限性,为进一步发展生物质气化技术以及生物质气化研究提供有益参考。     

Highly effective and chemoselective hydrodeoxygenation of aromatic alcohols

Effective hydrodeoxygenation (HDO) of aromatic alcohols is very attractive in both conventional organic synthesis and upgrading of biomass-derived molecules, but the selectivity of this reaction is usually low because of the competitive hydrogenation of the unsaturated aromatic ring and the hydroxyl group. The high activity of noble metal-based catalysts often leads to undesired side reactions (e.g., saturation of the aromatic ring) and excessive hydrogen consumption. Non-noble metal-based catalysts suffer from unsatisfied activity and selectivity and often require harsh reaction conditions. Herein, for the first time, we report chemoselective HDO of various aromatic alcohols with excellent selectivity, using porous carbon–nitrogen hybrid material-supported Co catalysts. The C–OH bonds were selectively cleaved while leaving the aromatic moiety intact, and in most cases the yields of targeted compounds reached above 99% and the catalyst could be readily recycled. Nitrogen doping on the carbon skeleton of the catalyst support (C–N matrix) significantly improved the yield of the targeted product. The presence of large pores and a high surface area also improved the catalyst efficiency. This work opens the way for efficient and selective HDO reactions of aromatic alcohols using non-noble metal catalysts.

Porous carbon–nitrogen hybrid material-supported Co catalysts can effectively promote the chemoselective hydrodeoxygenation reaction of a various of aromatic alcohols in ethanol and hydrogen atmosphere, under relatively mild conditions.     

The System Profile of Renal Drug Transporters in Tubulointerstitial Fibrosis Model and Consequent Effect on Pharmacokinetics

With the widespread clinical use of drug combinations, the incidence of drug–drug interactions (DDI) has significantly increased, accompanied by a variety of adverse reactions. Drug transporters play an important role in the development of DDI by affecting the elimination process of drugs in vivo, especially in the pathological state. Tubulointerstitial fibrosis (TIF) is an inevitable pathway in the progression of chronic kidney disease (CKD) to end-stage renal disease. Here, the dynamic expression changes of eleven drug transporters in TIF kidney have been systematically investigated. Among them, the mRNA expressions of Oat1, Oat2, Oct1, Oct2, Oatp4C1 and Mate1 were down-regulated, while Oat3, Mrp2, Mrp4, Mdr1-α, Bcrp were up-regulated. Pearson correlation analysis was used to analyze the correlation between transporters and Creatinine (Cr), OCT2 and MATE1 showed a strong negative correlation with Cr. In contrast, Mdr1-α exhibited a strong positive correlation with Cr. In addition, the pharmacokinetics of cimetidine, ganciclovir, and digoxin, which were the classical substrates for OCT2, MATE1 and P-glycoprotein (P-gp), respectively, have been studied. These results reveal that changes in serum creatinine can indicate changes in drug transporters in the kidney, and thus affect the pharmacokinetics of its substrates, providing useful information for clinical use.     

Discovery of Novel Non-Oxime Reactivators Showing In Vivo Antidotal Efficiency for Sarin Poisoned Mice

A family of novel efficient non-oxime compounds exhibited promising reactivation efficacy for VX and sarin inhibited human acetylcholinesterase was discovered. It was found that aromatic groups coupled to Mannich phenols and the introduction of imidazole to the ortho position of phenols would dramatically enhance reactivation efficiency. Moreover, the in vivo experiment was conducted, and the results demonstrated that Mannich phenol L10R1 (30 mg/kg, ip) could afford 100% 48 h survival for mice of 2*LD₅₀ sarin exposure, which is promising for the development of non-oxime reactivators with central efficiency.     

Use of generalized refined composite multiscale fractional dispersion entropy to diagnose the faults of rolling bearing

Nonlinear Dynamics - A typical symptom of vibration signals collected from rolling bearings with local faults is the existence of periodic transients, which makes the intrinsic structure of...