在CO₂加氢领域，MoS₂催化剂表现出独特的潜力。然而MoS₂的边缘S空位对CH₄的生成更有利，这限制了目标产物甲醇的选择性。本工作中，我们发现，通过掺杂K助剂可以显著提高MoS₂催化CO₂选择性加氢制甲醇的性能，而未修饰的MoS₂主要产生CH₄。通过一系列的表征研究，我们发现，K原子更倾向于稳定在MoS₂的边缘位点上，并向MoS₂转移电子，从而增强了MoS₂边缘位点的碱性。这有助于CO₂的吸附活化，并以较低的能垒解离为CO。此外，K助剂还有助于调控CO中间体定向转化为甲醇而非CH₄。这一发现拓展了MoS₂材料在CO₂合成甲醇中的应用。通过掺杂K助剂，我们能够更高效地利用MoS₂催化CO₂转化为甲醇，对于减缓气候变化和开发清洁能源具有重要意义。

利用乙二胺-水蒸汽进行气相转化（VPT）制备超薄、取向MFI沸石膜，通过将MFI纳米片沉积层转化为致密的沸石膜，实现了膜厚度的有效控制。扫描电子显微镜和X射线衍射表明，制备的沸石膜膜厚度约为280 nm，具有高度b轴取向的致密结构。丁烷异构体双组分分离测试结果表明，在333 K下，等物质的量的正丁烷/异丁烷混合物的正丁烷渗透速率和分离因子分别为1.5×10^-7 mol·m^-2·s^-1·Pa^-1和14.8。Na₂SiO₃作为低聚硅源在MFI沸石纳米片二次生长过程中能够提供硅源和碱度，通过在胺类蒸汽中实现MFI沸石纳米片间的融合生长，进一步提高了膜的取向度和致密性。

采用原位聚合法制备了氯氧化铋(BiOCl)与聚苯胺(PANI)复合的Ⅱ型异质结光催化剂BiOCl/PANI，并采用X射线衍射(XRD)、傅里叶变换红外光谱(FTIR)、透射电子显微镜(TEM)、X射线光电子能谱(XPS)、紫外可见漫反射光谱(UV-Vis DRS)和N2吸附-脱附测试等多种技术手段对其进行了表征，考察了BiOCl/PANI在模拟可见光下对罗丹明B (RhB)的光催化降解性能。实验结果表明：BiOCl/PANI催化剂比PANI和BiOCl具有更高的光催化活性，在RhB质量浓度为50 mg·L^-1、PANI与BiOCl的物质的量之比为0.02∶1、50 mg·L^-1的催化剂条件下，所制备的BiOCl/PANI光催化150 min后，RhB降解率为98.8%，速率常数为0.031 min^-1；经过4次循环实验后，RhB降解率从98.8%降低至98.4%，表现出良好的稳定性和可重复利用性。光催化剂BiOCl/PANI实现了电子和空穴对的快速分离，降低了二者在催化剂内部的复合速率，提高了光催化性能。

Two density functional theory methods were employed to evaluate the H₂ storage capabilities of metallo-borospherenes TM₈B₆ (TM=Ni, Pd). Consequently, the superatoms Ni₈B₆ and Pd₈B₆, which accommodate 40 and 32 H₂ molecules, respectively, exhibit gravimetric H₂ uptake capacities of 13.134% and 6.562%, respectively. The average binding energies of Ni₈B₆(H₂)₄₀ and Pd₈B₆(H₂)₃₂ fall within the optimal range for reversible H₂ storage applications. The interactions between H₂ molecules and the parent structures were characterized using various wave function analysis methods. Polarization effects, alongside the Kubas mechanism, are pivotal to the adsorption of H₂ on TM₈B₆. Moreover, the investigations examine the effect of temperature on the H₂ storage capacity of TM₈B₆ at atmospheric pressure. Atom-centered density-matrix propagation molecular dynamics simulations confirm the reversibility of H₂ adsorption and desorption cycles. The thermodynamic analyses of the desorption behavior of H₂ molecules were conducted via a three-dimensional graph, plotted based on the relationship between the number of adsorbed H₂ molecules and temperature as well as pressure, revealing that the majority of adsorbed H₂ molecules can be released at 0.5 MPa and 358 K. Compared to the respective monomeric counterparts, the H₂ storage densities of (TM₈B₆)₂ dimers exhibit a slight reduction.

采用溶剂热法合成了一系列Cs₂NaBiCl₆: Mn²⁺与Cs₂Na_1-xK_xBiCl₆: Mn²⁺荧光粉，并通过理论计算与实验表征相结合的方式系统研究了其晶体结构和发光性能。结果表明，Cs₂NaBiCl₆: Mn²⁺体系表现出以[BiCl₆]^3-八面体为中心的局域激发吸收近紫外光，随着Mn²⁺掺杂浓度的增加，[BiCl₆]^3-向Mn²⁺发生能量转移，从而促进了Mn²⁺的d轨道之间的电子跃迁并产生橙黄色发光。进一步引入K⁺后，Cs₂NaBiCl₆: Mn²⁺发光强度和颜色纯度得到提升。实验证实K⁺的引入有效调谐了Cs₂NaBiCl₆: Mn²⁺的态密度组成，促进了[BiCl₆]^3-的 ¹S₀→³P_{1, 2}电子跃迁，增强了Cs₂NaBiCl₆: Mn²⁺的发光强度，并利用CIE软件计算得到其色纯度为93.58%。最终结果表明，Cs₂Na_1-xK_xBiCl₆: Mn²⁺具有较强的橙黄色发光特性。

石墨相氮化碳(g-C₃N₄)在光催化制备过氧化氢(H₂O₂)领域有巨大潜力。然而，低的两电子氧还原活性严重限制了g-C₃N₄的光催化产H₂O₂效率。在这项研究中，我们通过两步煅烧法在KI晶体表面重新晶化传统g-C₃N₄材料，合成了钾掺杂的高晶化g-C₃N₄光催化剂(CN-K)。所制备的CN-K光催化材料具有更高的面间结晶度、更窄的禁带宽度和更小的颗粒尺寸(大约20到50纳米)。更重要的是，掺入的钾原子作为优异的催化位点可以增强O₂吸附和稳定*OOH中间体，从而提高钾掺杂高晶化g-C₃N₄光催化剂的两电子氧还原活性。其中CN-K(1:6)样品具有显著增强的光催化产H₂O₂速率(7.8 mmol·L^-1·h^-1)，且在420 nm下的表观量子效率为5.17%，光催化活性是传统块状g-C₃N₄样品的220倍。这项研究不仅揭示了杂原子提高g-C₃N₄光催化剂两电子氧还原活性的机理，而且为设计高效g-C₃N₄基光催化剂提供了新的见解。

The complexes 1-4 of cyclobutanocucurbit[5]uril (CyB₅Q[5]) with Na⁺/K⁺ have been synthesized and characterized by single-crystal X-ray diffraction. The results show that although the inorganic salts are used when the cations are the same and the anions are different, in complex 1, Na⁺ closes one port of CyB₅Q[5] through Na—O seven coordination bonds to form a molecular bowl; in complex 3, Na⁺ completely closes the two ports of CyB₅Q[5] to form a molecular capsule with six Na—O coordination bonds; in complexes 2 and 4, the two ports of CyB₅Q[5] are completely closed to form K—O coordinated molecular capsules, but the K⁺ of complex 2 is six-coordinated and that of complex 4 is eight-/nine-coordinated. and complex 4 are connected by three oxygen bridges to form a 1D molecular chain.

以硼酸与苯甲酸(BZA)为原材料，通过一步热解法合成了B掺杂的长余辉室温磷光碳量子点(B-CQDs-BZA)。采用透射电子显微镜(TEM)、X射线衍射(XRD)、傅里叶变换红外光谱(FTIR)、紫外可见(UV-Vis)吸收光谱与荧光/磷光发射光谱对B-CQDs- BZA的形貌、结构及发光性能进行表征。结果显示，合成的B-CQDs-BZA主要是由无定形碳构成的尺寸介于2.0~4.5 nm之间的零维碳量子点。B-CQDs-BZA经254与302 nm的紫外光照射后，可呈现出长达20 s的蓝色室温磷光，经测试其磷光寿命长达2.09 s。该方法简单、快速且具有普遍适用性，使用多种原材料均可合成长余辉室温磷光CQDs。基于B-CQDs-BZA卓越的室温磷光发光寿命，我们将B-CQDs-BZA成功应用于时间分辨防伪技术。另外，根据水分子对B-CQDs-BZA的猝灭效应，将其制作成湿度试纸，用来检测环境空气的湿度。

基于第一性原理计算对氮化物钙钛矿CeBN₃(B=Ta、Nb)的电子结构、光学性质、本征点缺陷及缺陷钝化效果进行了系统分析。计算结果表明，CeTaN₃和CeNbN₃均为直接带隙半导体材料，带隙值分别为1.10和0.91 eV；CeTaN₃存在N间隙(N_i)深能级缺陷，与之相比，CeNbN₃未引入深能级缺陷，其能带附近电荷分布更局域，同时具有较低的载流子有效质量和较高的光吸收系数。此外，当碱金属(Li、Na、K、Rb、Cs)分别掺杂CeTaN₃中的Ce时，Li、Na、K和Rb掺杂体系中N_i缺陷的跃迁能级均变浅，其中Rb掺杂钝化缺陷的效果最为显著，而Cs掺杂未能钝化N_i的跃迁能级。

A simple two-step hydrothermal method synthesized four different CdS/Fe₃O₄ photocatalysts with varying ratios of mass of CdS to Fe₃O₄. The composition and morphology of the prepared samples were investigated using X-ray diffraction (XRD), Raman spectrum, X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Solid UV reflectance spectra testing found that CdS/Fe₃O₄ nanocomposites had good light absorption throughout the spectral range, promoting their photocatalytic properties. Under visible light irradiation, CdS/Fe₃O₄ (2:5) with a mass ratio of 2:5 exhibited excellent photocatalytic performance, with a degradation rate of 98.8% for rhodamine B. Furthermore, after five cycles of photocatalytic degradation reaction, the rhodamine B degradation rate remained at 96.2%, indicating that the photocatalysts have good photocatalytic stability.