Ternary Sn-Ti-O Electrocatalyst Boosts the Stability and Energy Efficiency of CO2 Reduction

Simultaneously improving energy efficiency (EE) and material stability in electrochemical CO₂ conversion remains an unsolved challenge. Among a series of ternary Sn-Ti-O electrocatalysts, 3D ordered mesoporous (3DOM) Sn_0.3Ti_0.7O₂ achieves a trade-off between active-site exposure and structural stability, demonstrating up to 71.5 % half-cell EE over 200 hours, and a 94.5 % Faradaic efficiency for CO at an overpotential as low as 430 mV. DFT and X-ray absorption fine structure analyses reveal an electron density reconfiguration in the Sn-Ti-O system. A downshift of the orbital band center of Sn and a charge depletion of Ti collectively facilitate the dissociative adsorption of the desired intermediate COOH* for CO formation. It is also beneficial in maintaining a local alkaline environment to suppress H₂ and formate formation, and in stabilizing oxygen atoms to prolong durability. These findings provide a new strategy in materials design for efficient CO₂ conversion and beyond.     

Novel Dual‐Site‐Binding Neuraminidase Inhibitor from Virtual Screening by Pharmacophore and Molecular Dynamics Methods

Neuraminidase is a significant anti‐influenza target that plays crucial role in virus replication cycle. The discovery of 150‐cavity in Group‐1 neuraminidase provides us a novel mentality of designing inhibitor which can bind with both conserved site and 150‐cavity. In order to discover novel dual‐site‐binding inhibitors, a 3D chemical‐feature‐based pharmacophore model was established to cover dual‐site in neuraminidase. The dual‐site‐binding model was consistent in predicting the binding conformation of Group‐1 neuraminidase inhibitor and applied for virtual screening of Specs database. Compound 4 (ZINC05790048) that aligned well to the model was selected after multiple filtrations for molecular dynamics simulations, indicating improved binding energy with neuraminidase. It can sever as the lead compound for a novel series of inhibitors.     

Vibrational analysis for multi-channel decomposition reactions of o-pyridyl radical based on DFT methods

The decomposition reaction pathways of o-pyridyl were investigated extensively at the B3LYP/6-311G** level. With the relative energies after zero-point energy correction, the potential energy surface was drawn out. The vibrational frequencies for all species were predicted and the reaction mechanism was elucidated utilizing vibrational frequencies and vibrational mode analysis. The primary products of o-pyridyl decomposition reactions are acetylene and cyanoacetylene.     

人工扰动电离层仿真系统的设计与实现

设计并开发了一种人工扰动电离层仿真系统．建立了数值模型，规划出系统总体构造，在实现过程中引入VC、VF混合编程的概念，以达到两种语言优势互补的目的．文中详细论述了VC、VF混合编程对于数据的处理，生成Fortran的动态链接库，以及在VC中调用生成库的技术．通过仿真模拟，得出了电离层加热过程中电子密度、电子温度等随时间演化的规律，及发射电波频率、功率对加热效果的影响．试用证明，该系统有效地模拟了电离层人工扰动的状态，为在我国实施加热工程提供了可靠的科学依据．     

基于模糊层次分析法的结构破损评估专家系统

本文在建立了受损构件和受损结构体系残余承载力模糊评估理论的基础上，以这两个方法的主要原理为思想，设计了一智能评估专家系统。作者在文中着重给出了知识库、推理机和系统流程图的构造，并结合实例，说明了该专家系统的应用。     

The influence of Li sources on physical and electrochemical properties of LiNi<Subscript>0.5</Subscript>Mn<Subscript>1.5</Subscript>O<Subscript>4</Subscript> cathode materials for lithium-ion batteries

LiNi_0.5Mn_1.5O₄ cathode materials were successfully prepared by sol–gel method with two different Li sources. The effect of both lithium acetate and lithium hydroxide on physical and electrochemical performances of LiNi_0.5Mn_1.5O₄ was investigated by scanning electron microscopy, Fourier transform infrared, X-ray diffraction, and electrochemical method. The structure of both samples is confirmed as typical cubic spinel with Fd3m space group, whichever lithium salt is adopted. The grain size of LiNi_0.5Mn_1.5O₄ powder and its electrochemical behaviors are strongly affected by Li sources. For the samples prepared with lithium acetate, more spinel nucleation should form during the precalcination process, which was stimulated by the heat released from the combustion of extra organic acetate group. Therefore, the particle size of the obtained powder presents smaller average and wider distribution, which facilitates the initial discharge capacity and deteriorates the cycling performance. More seriously, there exists cation replacement of Li sites by transition metal elements, which causes channel block for Li ion transference and deteriorates the rate capability. The compound obtained with lithium hydroxide exhibits better electrochemical responses in terms of both cycling and rate properties due to higher crystallinity, moderate particle size, narrow size distribution and lower transition cation substitute content.     

用平均有效信息量评价环境噪声的尝试

本文认为噪声是一种声信息，因此，运用信息理论建立起了一种新的环境噪声评价量模式－平均有效信息量，通过实际应用，表明其能较地反映了环境噪声水平。     

Bessel identities in the waldspurger correspondence over the real numbers

We prove certain identities between Bessel functions attached to irreducible unitary representations ofPGL ₂(R) and Bessel functions attached to irreducible unitary representations of the double cover ofSL ₂(R). These identities give a correspondence between such representations which turns out to be the Waldspurger correspondence. In the process we prove several regularity theorems for Bessel distributions which appear in the relative trace formula. In the heart of the proof lies a classical result of Weber and Hardy on a Fourier transform of classical Bessel functions. This paper constitutes the local (real) spectral theory of the relative trace formula for the Waldspurger correspondence for which the global part was developed by Jacquet. Research of first author was partially supported by NSF grant DMS-0070762. Research of second author was partially supported by NSF grant DMS-9729992 and DMS 9971003.     

葡萄糖在KRPB生理缓冲溶液中电还原反应的研究

葡萄糖在ＫＲＰＢ生理缓冲溶液中电还原反应的研究朱庆存，姜力夫，郁章玉，陈常峰，周正宇（曲阜师范大学，电化学研究所，曲阜２７３１６５）关键词：葡萄糖，扩散系数，磷酸盐生理溶液。本文从葡萄糖在铂电极上的电氧化还原峰电流与ｐＨ值的线性关系，扩散系数与葡萄糖...     

Ultrafast Intercalation Enabled by Strong Solvent–Host Interactions: Understanding Solvent Effect at the Atomic Level

Solvents play an essential role in many areas of chemistry and is the cornerstone of understanding reactivity in solution‐phase reactions. Solvent effects have been widely observed in intercalation reactions; however, understanding of the influence of solvents on the thermodynamics and kinetics remains largely elusive in intercalation chemistry. Now, the solvent‐dependent kinetics of ferrocene intercalation into a layered vanadyl phosphate (VOPO₄?2 H₂O) host is presented, with a special focus on primary alcohols. From methanol to 1‐hexnaol, the intercalation rate peaks in 1‐propanol (80 times faster than the slowest case in methanol). Similar kinetics of exfoliation are also found in these solvents without ferrocene. The correlation between intercalation and exfoliation is understood at atomic level by DFT calculations, which reveal the role of pre‐intercalated solvent molecules play in intralayer interactions, interlayer expansion, and layer sliding.