Reaction of the non-substituted/substituted unsymmetric pinene-derived complex [Pt(N^C^N′)Cl] with the aryl isocyanide 2,6-dimethylphenyl isocyanide (CNXyl) afforded a mixture of two isomeric species: the ionic complex [Pt(κ³-N^C^N′)(CNXyl)]Cl ([A]Cl) and the molecular complex [Pt(κ²-N^C^N′)(CNXyl)Cl] (B). Isomer B was almost the dominating product. The structures of the isomer B derivatives bearing —CF₃ and —Cl substituents on the pyridine ring of the pinene moiety (5B and 7B, respectively) have been confirmed by single-crystal X-ray diffraction, revealing a slightly distorted square planar geometry with trans-N_N^C^N′, CNR configuration (The terminal N atom of the κ²-N^C^N′ ligand is trans to the isocyanide ligand CNXyl.). Isomer B is thermodynamically more stable, as confirmed by theoretical calculations.

尽管异质结压电催化剂的设计被证明可以显著提升其催化活性，但异质结界面在压电过程中对表面势阱的调控机制及其对载流子迁移的影响仍缺乏系统研究。本研究通过自组装策略，在Bi₁₂O₁₇Cl₂@FeOOH体系中构建了非晶FeOOH与Bi₁₂O₁₇Cl₂之间的增强界面相互作用异质界面结。这种强界面相互作用显著增强了界面极性，可大幅抑制Bi₁₂O₁₇Cl₂表面电荷的应力响应能力(最大降幅达原始值的63%–98%)，这显著降低了压电过程中表面势阱的深度，从而有效削弱了压电电荷的束缚，同时促进了电荷转移。同时，界面形成的Bi–O–Fe化学键构建了电荷传输通道。这些协同机制使得压电自芬顿反应中H₂O₂产率达到3.04 mmol g⁻¹ h⁻¹，总有机碳去除率提高了3倍(从18.6%增至55.8%)。

通过一锅还原法成功制备了合金纳米团簇Au_11-xCu_x(dppf)₄Cl₂(x=1、2；dppf=1，1'-双(二苯基膦)二茂铁)。晶体结构解析表明，合金团簇具有与Au₁₁(dppf)₄Cl₂类似的几何结构，如含有缺陷二十面体金属内核，不同之处在于Cu原子取代了与Cl配位的Au原子。因此，Au_11-xCu_x(dppf)₄Cl₂可视为Cu对Au₁₁(dppf)₄Cl₂模板团簇的掺杂。Cu原子的引入并未改变模板团簇Au₁₁(dppf)₄Cl₂的框架结构，但有效调控了电子结构，进而使其光吸收发生红移。

设计并构建了一种基于ZnO与Bi₄NbO₈Cl(BNC)的Ⅱ型异质结复合催化剂(ZnO/BNC)，旨在通过异质结界面工程有效促进载流子分离，提升催化活性。采用优化的浸渍煅烧法成功制备了ZnO/BNC，并利用多种表征手段系统研究了其晶体结构、能带结构和压电性能。结果表明，ZnO与BNC间形成的Ⅱ型能带排列以及界面处自发产生的内建电场协同作用，显著促进了压电激发下电子-空穴对的分离与迁移。在超声驱动下，优化样品ZnO/BNC-2在90 min内对甲基橙(MO)的降解率达到87%，其压电催化降解反应速率常数约为纯BNC的7.3倍、纯ZnO的5.4倍，展现出了优异的压电催化性能。

The adsorption behaviors of intrinsic graphene-like GaN (g-GaN) and transition metal (TM) atom-doped g-GaN on Cl₂ and CO gas molecules were systematically investigated using first-principles calculations based on density functional theory. The results show that the adsorption of both Cl₂ and CO on the intrinsic g-GaN was physisorbed, and since the adsorption energies of both systems were positive, it indicates that the systems are unstable. On the contrary, the adsorption energies of Cl₂ and CO upon adsorption on Fe- and Co-doped g-GaN were negative and small, and the adsorption system is stable. By analyzing the properties of the density of states, charge density difference, and energy band structure, it can be concluded that the introduction of transition metal atoms can effectively enhance the interaction between gas molecules and g-GaN.

钯前驱体的化学结构及其与配体的协同作用，直接影响原位新生活性Pd(0)中心的构型，进而决定C—C偶联反应的效率，故本研究以[Pd(COD)X₂](COD=1，5-环辛二烯，X=Cl、Br)为钯前驱体、有机膦(PR₃)为调控配体，考察它们对C—C偶联反应催化性能的影响。通过元素分析、红外光谱、核磁共振及理论计算解析前驱体Pd(Ⅱ)中心的化学结构与溶剂稳定性，结合单晶X射线衍射分析反应后催化剂结构，研究前驱体结构在反应中的作用机制。结果表明，PR₃调控的[Pd(COD)X₂]/Pd(0)体系催化效率优于市售trans-[Pd(PPh₃)₂Cl₂]，且呈现明确的配体依赖性(顺序为cis-[Pd(COD)X₂]/Xantphos > cis-[Pd(COD)X₂]/PPh₃ > trans-[Pd(PPh₃)₂Cl₂] > [Pd(COD)X₂])及卤素依赖性([Pd(COD)Br₂] > [Pd(COD)Cl₂])。机理分析显示，PR₃通过富电子膦与Pd(0)配位、大位阻效应抑制其团聚失活；PR₃的构型调控与卤素键强协同影响Pd(0)生成：Xantphos的刚性骨架维持钯中心顺式配位，生成高活性cis-(Xantphos)-Pd(0)，暴露更多活性位点，而PPh₃衍生的中间体易转化为顺反异构体混合物。此外，Pd-Br键能更低、更易断裂，促使[Pd(COD)Br₂]更快生成Pd(0)，产物收率更高。

用基于第一性原理的密度泛函理论方法，对Cs₃Bi₂X₉(X=Cl、Br、I)的光电特性进行理论计算，并系统阐述这3种晶体的表面效应对光电性能的影响。结果表明，3种材料的光学特性由铋原子和卤素原子最外层p轨道上的价电子主导。在可见光区中，材料的吸收峰会随卤素原子序数的增加呈现红移，其中一维结构的Cs₃Bi₂Cl₉表面结构在光吸收能力上尤为特别且敏感；二维结构的Cs₃Bi₂Br₉光吸收能力会受厚度影响；零维结构的Cs₃Bi₂I₉非常稳定，且几乎不受表面特性和晶体厚度的影响。

在化学功能分子实验课程教学过程中，对项目研究型实验——手性Mn(III)Cl-Salen配合物的合成及其催化性能研究实验蕴含的思政元素进行挖掘和融合，建设思政案例库。同时结合小组研究、科学汇报等多环节实验教学，开展全过程专业课程思政，丰富教学育人内涵，实现化学功能分子实验课程知识传授、能力提升和思政育人的三重功能。

Chitosan (CTS) was grafted onto the surface of amino-functionalized silver chloride silicon dioxide (AgCl@SiO₂-NH₂) cores to obtain AgCl@SiO₂/CTS hybrid nanoparticles. The as-obtained AgCl@SiO₂/CTS nanoparticles were chlorinated by NaClO solution to get AgCl@SiO₂/CTS-based chloramine nano-hybrid materials, denoted as AgCl@SiO₂/CTS-Cl. A transmission electron microscope was used to observe the morphology of the as-prepared samples AgCl@SiO₂/CTS and AgCl@SiO₂/CTS-Cl. At the same time, an X-ray diffractometer and an infrared spectroscope were utilized to characterize their crystal and chemical structures. Besides, ζ potentials were measured to elucidate the surface modification of AgCl nanoparticles by —NH₂, the antibacterial mechanism of AgCl@SiO₂/CTS-Cl was investigated by scanning electron microscopy, and Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) were used as the to-be-tested strains to evaluate the antimicrobial activity of samples AgCl@SiO₂/CTS and AgCl@SiO₂/CTS-Cl. Findings demonstrate that sample AgCl@SiO₂/CTS exhibits a chain-like structure ascribed to the interaction between —NH₂, and each AgCl@SiO₂/CTS hybrid nanoparticle contains several AgCl cores. In the meantime, sample AgCl@SiO₂/CTS-Cl exhibits excellent antibacterial activity against E. coli and S. aureus, which is attributed to the synergistic antibacterial effect of Ag⁺ and Cl^-. Sample AgCl@SiO₂/CTS-Cl with a dosage of 640.00 μg·mL^-1 could completely kill the two kinds of tested bacteria in 12 h of incubation; it retains a high antibacterial efficiency even after 10 cycles of antibacterial tests.

传统Bi₁₂O₁₇Cl₂光催化剂存在太阳光捕获范围窄、CO₂吸附能力弱及电荷利用率低等问题。本研究通过将Bi₁₂O₁₇Cl₂超薄纳米管嵌入分级Co-ZIF衍生多孔碳(Co-PC/BOC)，构建了紧密的分级异质结结构。Co-PC纳米笼内的多重空腔反射效应与原位生成Co₃O₄位点的局域表面等离子体共振协同作用，使Co-PC/BOC在全光谱范围内光捕获能力显著增强。在不使用任何光敏剂或牺牲剂的纯水体系中，最优复合材料表现出34.16 μmol g⁻¹ h⁻¹的CO产率(100%选择性)，是单体BOC的2.9倍。原位漫反射红外光谱及光电化学测试表明：Co-PC兼具等离子体热电子注入体与电荷分离中心的双重功能，而BOC为*COOH形成与*CO解离提供了丰富的表面活性位点。本工作揭示了金属有机框架及其衍生物在构建高效人工光合体系中的重要潜力。