基于蒙特卡罗法的水下激光光幕探测性能研究

为了提高水下激光光幕的探测性能, 根据水下光束传播规律, 构建了水下激光光幕探测模型, 基于蒙特卡罗模拟方法对水下激光光幕探测性能进行研究。基于水下激光光幕探测模型, 利用MATLAB软件进行仿真, 分析海水衰减系数、初始功率及传输距离对水下激光光幕传输的影响。仿真结果表明:海水的衰减系数越小, 水下激光光幕传输率受到的影响越小。海水参数和传输距离一定时, 随着初始功率的增加, 只会影响到达探测端的最终功率, 但对传输率影响不大。当海水衰减系数一定, 传输距离为1 m时, 其传输率约为15%且变化稳定; 当传输距离增加到30 m时, 传输率在5%以下。     

基于计算全息的衍射光学元件印模制备方法研究

介绍了一种基于计算全息的非对称多台阶衍射光学元件印模制备方法，研究了相位型计算全息的工作原理和设计方法，建立了相应的光学系统和衍射光波模型，设计了求取相位型印模微结构的算法流程。在理论分析的基础上，以叠心图案为例，利用MATLAB分别仿真了2台阶、4台阶、8台阶、16台阶衍射光学元件的相位信息以及表面微结构形貌，并对比了其再现图像的质量，发现台阶数越多，再现图像的质量越好。获得印模空间高度数据以及表面结构分布后，利用单点金刚石车削技术，采用快刀加工方式，分别加工了元件尺寸为6 mm×6 mm，最小特征尺寸为30 um的2台阶和4台阶印模，并获得了实际加工的台阶轮廓曲线以及表面结构轮廓。最后采用紫外固化纳米压印技术实现了4台阶印模的复制过程，并对复制样品进行了图像再现，结果表明该方法能用于非对称低台阶数衍射光学元件印模的制备。     

Two-dimensional Supramolecular Polymers Based on Selectively Recognized Aromatic Cation-π and Donor-Acceptor Motifs for Photocatalytic Hydrogen Evolution

Two-dimensional (2D) organic polymers have recently received considerable interest, especially those whose architectures are held together via supramolecular engineering. However, current approaches toward supramolecular 2D structures usually suffer from mutual interference of noncovalent interactions and lack of intrinsic functions. Herein, we report well-regulated 2D supramolecular polymers (2DSPs) through an aromatics-selective recognition strategy of cation-π and donor-acceptor (D-A) motifs, which are derived from C₄-symmetric cationic monomers and electron-withdrawing molecules. By subtly designing the strength and direction of noncovalent driving forces, the mutual interference between cation-π and D-A interactions is effectively avoided, enabling the construction of 2DSPs in aqueous solution. On this basis, the resultant 2DSPs possess boosted photocatalytic hydrogen evolution activity at a rate of 600 μmol g⁻¹ h⁻¹, which is mainly ascribed to the specific stacking mode of cation-π/D-A motifs and the ordered 2D structures.     

以史为鉴——化学科普中的人文素养教育

中国古代历史中蕴含着丰富的化学史资源,对这些资源的挖掘、解读,形成化学科普题材,既是化学教育的需要,也是加强思想政治教育背景下课程思政的现实要求。以寒食散为例,探讨中国古代化学史资源所蕴含的人文素养教育价值,认为化学科普中汲取历史资源,不仅增加了科普的趣味性,有利于向公众普及化学知识,还有助于公众树立正确的世界观和价值观。     

Computational Screening of 3 d Transition Metal Atoms Anchored on Defective Graphene for Efficient Electrocatalytic N2 Fixation

The synthesis of ammonia (NH₃) through the electrochemical reduction of molecular nitrogen (N₂) is a promising strategy for significantly reducing energy consumption compared to traditional industrial processes. Herein, we report the design of a series of monovacancy and divacancy defective graphenes decorated with single 3d transition metal atoms (TM@MVG and TM@DVG; TM=Sc−Zn) as electrocatalysts for the nitrogen-reduction reaction (NRR) aided by density functional theory (DFT) calculations. By comparing energies for N₂ adsorption as well as the free energies associated with *N₂ activation and *N₂H formation, we successfully identified V@MVG, with the lowest potential of −0.63 V, to be an effective catalytic substrate for the NRR in an enzymatic mechanism. Electronic properties, including Bader charges, charge density differences, partial densities of states, and crystal orbital Hamilton populations, are further analyzed in detail. We believe that these results help to explain recent observations in this field and provide guidance for the exploration of efficient electrocatalysts for the NRR.     

A periodic DFT study on adsorption of small molecules(CH4,CO,H2O,H2S,NH3)on the WO3(001) surface-supported Au

Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.     

Facile Synthesis of Bi2MoO6 Nanosheets@Nitrogen and Sulfur Codoped Graphene Composites for Sodium-ion Batteries

Recently,sodium-ion batteries gradually become the promising alternative to lithium-ion batteries because of cost considerations.In this work,a kind of Bi2MoO6 nanosheets@N,S codoped graphene composite is designed and fabricated for sodium storage applications.Detailed characterizations are employed to investigate its morphology,structure and chemical compositions.When evaluated as an anode material for sodium-ion batteries,the as-prepared composite is able to display a specific capacity of 254 mA·h/g after 50 cycles at a current density of 0.2 A/g,and 186 mA·h/g at 1.6 A/g during the rate capability test.As a result,the further morphology and structure optimization is still required for high performance sodium-ion batteries.     

Cross-Linked Polyphosphazene Hollow Nanosphere-Derived N/P-Doped Porous Carbon with Single Nonprecious Metal Atoms for the Oxygen Reduction Reaction

Heteroatom-doped polymers or carbon nanospheres have attracted broad research interest. However, rational synthesis of these nanospheres with controllable properties is still a great challenge. Herein, we develop a template-free approach to construct cross-linked polyphosphazene nanospheres with tunable hollow structures. As comonomers, hexachlorocyclotriphosphazene provides N and P atoms, tannic acid can coordinate with metal ions, and the replaceable third comonomer can endow the materials with various properties. After carbonization, N/P-doped mesoporous carbon nanospheres were obtained with small particle size (≈50 nm) and high surface area (411.60 m² g⁻¹). Structural characterization confirmed uniform dispersion of the single atom transition metal sites (i.e., Co-N₂P₂) with N and P dual coordination. Electrochemical measurements and theoretical simulations revealed the oxygen reduction reaction performance. This work provides a solution for fabricating diverse heteroatom-containing polymer nanospheres and their derived single metal atom doped carbon catalysts.     

In situ Carbon Modification of g-C3N4 from Urea co-Crystal with Enhanced Photocatalytic Activity Towards Degradation of Organic Dyes Under Visible Light

An in situ strategy was introduced for synthesizing carbon modified graphitic carbon nitride(g-C₃N₄) by using urea/4-aminobenzoic acid(PABA) co-crystal(PABA@Urea) as precursor materials. Via co-calcination of the PABA co-former and the urea in PABA@Urea co-crystals, C guest species were generated and compounded into g-C₃N₄ matrix in situ by replacing the lattice N of the carbon nitride and forming carbon dots onto its layer surface. The carbon modification dramatically enhanced visible-light harvesting and charge carrier separation. Therefore, visible light photo-catalytic oxidation of methylene blue(MB) pollution in water over the carbon modified g-C₃N₄(C/g-C₃N₄) was notably improved. Up to 99% of methylene blue(MB) was eliminated within 60 min by the optimal sample prepared from the PABA@Urea co-crystal with a PABA content of 0.1%(mass ratio), faster than the degradation rate over bare g-C₃N₄. The present study demonstrates a new way to boost up the photocatalysis performance of g-C₃N₄, which holds great potential concerning the degradation of organic dyes from water.