New Journal of Chemistry最新文献

Hydrogen is an ideal clean energy source, and electrolysis of water is one of the carbon free hydrogen production technologies. However, the kinetics of the oxygen evolution reaction (OER) at the anode is sluggish, making the enhancement of reaction efficiency crucial for the advancement of water electrolysis-based hydrogen production technology. In this study, titanium sheets were oxidized into TiO₂ nanotubes (TiO₂ NTs) by anodic oxidation, and then Cu(OH)₂ hydrotalcite (Cu(OH)₂/TiO₂ NTs) was loaded onto the nanotubes by a hydrothermal method. Subsequently, a self-supporting Cu₃P supported TiO₂ nanotube (Cu₃P/TiO₂ NT) electrode was prepared by phosphating treatment under a N₂ atmosphere. The Cu₃P formed a P–N heterojunction with TiO₂, demonstrating excellent catalytic activity under visible light and electrical excitation. When Cu₃P/TiO₂-NT was used as an OER working electrode in a 1.0 M KOH solution at room temperature and under xenon lamp irradiation, the overpotential was 145 mV at a current density of 10 mA cm⁻², which was 446 mV lower than under dark conditions. Cu₃P/TiO₂-NTs can operate stably for 22 hours at a current density of 20 mA cm⁻² without significant performance degradation. As a HER working electrode, the overpotential at a current density of 10 mV cm⁻² is 73 mV, which is 518 mV lower than under dark conditions. The efficient and stable OER catalytic performance is primarily attributed to the unique nanostructure and stable electrode architecture. The self-supporting non-precious metal catalyst developed in this work effectively had enhanced the reaction kinetics of the anode in water electrolysis.

Utilizing metal alloying strategies to fully exploit the role of precious metals in upgrading biomass chemicals remains both a challenging task and a key sustainable strategy. To improve the hydrogen transfer efficiency of furfural molecules in the catalytic transfer hydrogenation pathway, we report a Pd–Cu alloy composite nanocatalyst supported on mesoporous-structured zirconia through electrospinning technology. The chemical states of Pd and Cu in the catalyst were studied using XRD, HRTEM and XPS characterization methods, proving the presence of the PdCu alloy. A series of synthesized monometallic and bimetallic catalysts were tested for their ability to catalyze the catalytic transfer hydrogenation of furfural. Results showed that the PdCu alloy catalyst exhibited excellent performance similar to that of the monometallic Pd catalyst. 95.6% furfural conversion and 91.5% furfuryl alcohol selectivity were achieved at 170 °C and 2 MPa N₂ for 12 h, and the catalytic activity did not decrease significantly after 6 cycles. The excellent catalytic activity was mainly attributed to the alloy and solvent effects, which promoted the improvement in hydrogen transfer efficiency.

This review examines the properties of Schiff bases, derived from salicylideneaniline compounds, in preventing the corrosion of various metals. It explores the application and interpretation of results from multiple analytical methods used to demonstrate the effectiveness of these molecules. The presence of imine groups, aromatic rings with electron clouds, and electronegative atoms such as nitrogen, oxygen, and sulfur in Schiff base molecules enhances their adsorption onto metal surfaces. This comprehensive review serves as a valuable resource for those new to the field of corrosion research, particularly focusing on Schiff base applications as effective corrosion inhibitors.

Furfural is a compound derived from renewable lignocellulosic biomass. Furfural's highly functionalized molecular structure enables its conversion into fossil fuel alternatives and valuable chemicals. The selective oxidation of furfural into high-value-added chemicals is a pivotal process in sustainable chemical synthesis. This study explores a tunable approach to the photo-oxidation of furfural using sulfated graphitic carbon nitride (g-C₃N₄) as a photocatalyst, with reaction selectivity modulated by solvent choice and light wavelength. Sulfuric acid modification of g-C₃N₄ enhances its photocatalytic performance by increasing surface acidity and optimizing its electronic properties, improving light absorption and charge separation. Our results reveal that the choice of solvent plays a critical role in dictating the reaction pathway, enabling the selective production of key chemicals such as furan, maleic acid, and succinic acid. Furthermore, the wavelength of light irradiation provides an additional level of control, allowing fine-tuning of product selectivity under identical conditions. This dual modulation highlights the dynamic interplay between the reaction environment and photocatalytic activity. The findings present sulfated g-C₃N₄ as an efficient and versatile photocatalyst for the green transformation of biomass-derived furfural, with potential implications for industrial applications in renewable chemical production. This study underscores the importance of combining material modification with reaction environment engineering to achieve high-efficiency catalytic processes.

This study presents a comprehensive theoretical investigation of the structural, electronic, optical, thermoelectric, mechanical, phonon, and thermodynamic properties of A₃SbAs (A = Ba, Sr, and Ca) antiperovskites using first-principles density functional theory (DFT). The compounds exhibit stable cubic perovskite structures, with lattice parameters ranging from 5.49 Å for Ca₃SbAs to 6.18 Å for Ba₃SbAs. The electronic properties reveal direct band gaps, with values of 0.372 eV for Sr₃SbAs and 0.596 eV for Ca₃SbAs in the GGA-PBE approximation, increasing significantly up to 0.978 eV for Ba₃SbAs, 1.003 eV for Sr₃SbAs, and 1.195 eV for Ca₃SbAs using the TB-mBJ potential. These band gaps indicate suitability for optoelectronic applications. Optical properties show that Ba₃SbAs performs well in the near-infrared and visible ranges, while Ca₃SbAs excels in the ultraviolet range. Thermoelectric performance is also promising, with ZT values approaching unity at 300 K for all compounds, indicating high potential for energy conversion. Mechanical properties show that Ca₃SbAs is the most robust, while Ba₃SbAs is more flexible. Phonon dispersion confirms the dynamical stability of all compounds, and thermodynamic analysis suggests that these materials are stable under varying temperatures and pressures. The results highlight the potential of A₃SbAs antiperovskites for applications in optoelectronics and thermoelectrics, offering promising candidates for sustainable energy technologies.

This work demonstrates the interest of phosphorylated chitin and cellulose nanocrystals as colloidal bio-templates towards the formation of mesoporous aluminophosphates. Chitin and cellulose nanocrystals (ChitNC and CellNC, respectively) were phosphorylated using POCl₃. This procedure does not affect the internal structure of the nanoparticles while it opens new opportunities for materials’ design. From the analysis of dimensions and zeta potentials of the phosphorylated nanoparticles (ChitNC-P and CellNC-P), we demonstrate notably the enhanced stability of chitin suspensions across a pH range of 4 to 13. Further we investigated the interactions between the polysaccharide nanocrystals and aluminium oxo–hydroxo clusters ε-Al₁₃O₄(OH)₂₄(H₂O)₁₂⁷⁺ to form mesoporous alumina and aluminophosphate materials through spray-drying and calcination in air. The spatial proximity between phosphorous and aluminum sites in the final materials was probed by solid-state NMR studies using notably ²⁷Al{³¹P} REDOR experiments.

DNA has been extensively used for molecular computing because of its highly precise Watson–Crick base pairing. In this study, we have exploited epigenetic variations in DNA to construct simple Boolean logic circuit gates that can give AND, OR, NOT, NAND, and NOR outputs in under five minutes. Results are demonstrated using 77-mer long oligonucleotides that have varied degrees of methylation. This differential methylation leads to aggregation-induced structural changes in the oligomers that in turn impact their electro-physiochemical properties and impedance signal. Using these characteristics, complex DNA-based methyl-logic gates were solved for four input conditions [(0, 0), (0, 1), (1, 0), (1, 1)]. The performance analysis gave a sensitivity of 96.8% and a specificity of 98.75%. This impedance-based technique for solving Boolean circuits offered faster processing speed, robust outputs, fewer complex steps or kinetic reaction cascades, and being label-free. This research opens possibilities of conducting massive size computations and solving biological circuits using DNA.

Flexible zinc-ion batteries (ZIBs) based on hydrogel electrolytes are promising candidates for wearable electronics. However, the inferior intrinsic conductivity of the cathode materials and the poor interfacial adhesion between hydrogel electrolytes and solid electrodes still limit ZIBs’ real application. Herein, a stretchable and adhesive xanthan gum/poly(acrylamide-co-[2-(methacryloyloxy) ethyl] dimethyl-(3-sulfo-propyl) ammonium hydroxide)/(ZnSO₄ + MnSO₄) (XG/P(AM-co-SBMA)) zwitterionic hydrogel electrolyte was prepared by a one-step method. The as-prepared XG/P(AM-co-SBMA) hydrogel electrolyte exhibited favorable mechanical properties (tensile strain of 1560% and strength of 52.06 kPa), high ionic conductivity (46.53 mS cm⁻¹) and strong adhesion with various substrates (maximum adhesive strength of 20.36 kPa). Then, a series of MnO₂/polyaniline (MnO₂/PANI) cathode materials were prepared to explore the coating effect of PANI on the electrochemical performance of the assembled Zn//XG/P(AM-co-SBMA)//MnO₂/PANI flexible ZIBs. Due to the high ionic conductivity of the XG/P(AM-co-SBMA) hydrogel electrolyte and the tight interfacial contact at the electrode/electrolyte interface, the ZIBs could deliver a high specific capacity of 239.5 mA h g⁻¹ at 0.25 A g⁻¹. Furthermore, it can reliably operate for over 500 cycles at 2.0 A g⁻¹ with a capacity retention rate of 84.5% and nearly 100% coulomb efficiency. Moreover, such flexible devices can withstand various deformations such as bending, compressing, and folding without compromising the electrochemical performance.

It is of vital importance to reduce the production of harmful substance involved in the smoke of traditional cigarettes. The solution to this depends largely on the development of a new generation of cigarettes, among which heat-not-burn (HnB) cigarettes have received much attention during the past decade. As HnB cigarettes are normally shorter than traditional ones, there is a pressing necessity to develop additives to improve the performance of currently used cooling materials, which, in most cases, are polylactic acids (PLA). Herein, we prepared a series of carbon dots (CDs) functionalized by peripheral aliphatic chains, which exhibited large enthalpy changes during heating. When blended with PLA, the composites showed improved cooling efficiency characterized by an increased total enthalpy change up to an enhancement factor of ∼6.4. Notably, the introduction of alkylated CDs does not generate additional harmful components upon heating, rendering it a viable cooling solution in HnB cigarettes. This study holds considerable value for optimizing the structure of HnB cigarettes and contributes to advancements in tobacco science and technology.

Silent information regulator sirtuin 1 (SIRT1) is a niacinamide adenine dinucleotide (NAD)-dependent histone deacetylase and a promising target for the treatment of hepatocellular carcinoma (HCC). In this research, we designed SIRT1 inhibitors using various computational methods and validated their activity through experiments, while network pharmacology was used to explore the potential therapeutic effects of the designed compounds on HCC. Based on the 3D-QSAR contour map, pharmacophore, MOLCAD and ADMET analysis results, we attempted to construct seven compounds. Among them, compound 18a showed excellent predictive activity and pharmacokinetic properties. The molecular dynamics (MD) simulations indicated that compound 18a binds closely to the SIRT1 protein. PHE57, PHE33, ILE107 and ILE30 were considered to be key residues that facilitated the binding of the ligand to the receptor. Integrating experimental results and network pharmacology predictions indicated that compound 18a exerted its inhibitory effect on the proliferation of HCC possibly by regulating the FOXO signaling pathway and the PI3K-Akt signaling pathway. This study provides theoretical support for the design and discovery of novel SIRT1 inhibitors.