电化学教学的重难点之一，是使学生理解抽象的电化学界面现象。通过经典密度泛函理论(CDFT)计算，可以得到电化学界面上的离子密度分布。课堂上借助CDFT，将电化学界面快速、直观地展示出来，可以帮助学生理解电化学过程机理，并探索其在化学电源、增强采油等前沿领域的应用，有助于大幅度提高教学质量和激发学生的学习兴趣。

采用2种密度泛函方法对C₆S₆Li₆储氢性能进行了理论研究。C₆S₆Li₆动力学稳定，最多可吸附38个H₂分子，储氢密度可达20.213%。C₆S₆Li₆(H₂)₃₈的平均吸附能接近温和条件下可逆吸附氢气的标准(0.1~0.8 eV)。各种波函数分析表明，C₆S₆Li₆中Li的2s→2p电子跃迁和各带电原子的电场极化共同主导了C₆S₆Li₆对H₂的范德瓦耳斯作用。热化学计算表明，在77 K下，压力为0.1、2.5、5.0 MPa时，C₆S₆Li₆分别自发吸附6、32、38个H₂分子，并且在298.15 K能够完全释放，可逆储氢密度分别为3.846%、17.582%和20.213%。原子密度矩阵传播动力学模拟表明，C₆S₆Li₆(H₂)₃₈中被吸附的H₂分子大多可以在室温下脱附，并且母体结构保持稳定，不会坍塌。二聚体(C₆S₆Li₆)₂能够吸附53个H₂分子，储氢密度为15.014%，也适合在温和条件下可逆储氢。

介绍了用Diamond软件构造47种晶体单形模型的方法及其在教学中的应用。

Three new copper(Ⅱ) complexes 1-3 of Schiff base ligands HL¹ (2-hydroxybenzaldehyde2-(2-oxo-1, 2-diphenylethylidene)hydrazone), HL² (4-hydroxybenzaldehyde2-(2-oxo-1, 2-diphenylethylidene)hydrazone) and L³ (2-methoxybenzaldehyde2-(2-oxo-1, 2-diphenylethylidene)hydrazone) were synthesized from methanolic medium. The complexes were characterized by elemental analyses, spectroscopic methods, magnetic susceptibility measurements, and density functional theory (DFT) studies. The synthesized ligands were characterized structurally by single-crystal X-ray diffraction studies. The optimized structure of the complexes was ascertained by DFT studies. The DNA binding ability of the complexes with calf thymus DNA (CT-DNA) was studied by UV-Vis absorption and fluorescence emission spectral studies. Absorption spectral studies revealed a hyperchromic effect and suggested the possible mode of interaction with CT-DNA. The competitive binding studies using ethidium bromide (EB) show that the complexes can replace DNA from DNA-EB adduct and suggests that the complexes probably bind to CT-DNA in intercalative mode. In vitro antibacterial activity of the complexes against Gram-negative bacteria Klebsiella pneumoniae (K. pneumoniae), Escherichia coli(E. coli), and Shigella boydii (S. boydii), and gram-positive bacteria Staphylococcus aureus (S. aureus) exhibited an appreciable antibacterial activity of complex 2 against K. pneumoniae and S. boydii, but complexes 1 and 3 did not show any significant antibacterial activity.

采用密度泛函理论构建了不同卤族轴向配位原子修饰的碳载Fe-N₄位点(Fe原子与同一水平面的4个N原子配位成键)模型(Fe-N₄-F/C、Fe-N₄-Cl/C和Fe-N₄-Br/C)，通过计算上述模型的态密度、Mulliken电荷、氧还原中间体吸附能以及氧还原自由能，深入研究卤族轴向配位原子对Fe中心电子结构和吸附行为的调控机理，明确不同卤族轴向原子与Fe-N₄位点氧还原活性之间的构效关系。计算结果发现，引入Br作为轴向配位原子可以有效优化Fe原子的电子结构，从而适当降低Fe中心对OH*中间体的吸附强度，促进OH*解吸反应顺利进行。与Fe-N₄/C模型相比，Fe-N₄-Br/C模型具有更低的决速步骤(即OH*解吸)反应能垒。因此预测卤族轴向配位原子修饰策略能够改善Fe-N₄位点的氧还原本征催化活性。

We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ) complexes featuring a transition metal as their core atom to identify some appropriate organic light-emitting diode (OLED) materials. By utilizing electronic structure, frontier molecular orbitals, minimum single-line absorption, triplet excited states, and emission spectral data derived from the density functional theory, the usefulness of these Ir(Ⅲ) complexes, including (piq)₂Ir(acac), (piq)₂Ir(tmd), (piq)₂Ir(tpip), (fpiq)₂Ir(acac), (fpiq)₂Ir(tmd), and (fpiq)₂Ir(tpip), in OLEDs was examined, where piq=1-phenylisoquinoline, fpiq=1-(4-fluorophenyl) isoquinoline, acac=(3Z)-4-hydroxypent-3-en-2-one, tmd=(4Z)-5-hydroxy-2, 2, 6, 6-tetramethylhept-4-en-3-one, and tpip=tetraphenylimido-diphosphonate. These complexes all have low-efficiency roll-off properties, especially (fpiq)₂Ir(tpip). Some researchers have successfully synthesized complexes extremely similar to (piq)₂Ir(acac) through the Suzuki-Miyaura coupling reaction.

A mononuclear Co^Ⅱ complex, [Co(H₂dapsc)(H₂O)Cl]Cl·2H₂O (1), with a pentagonal bipyramidal configuration was obtained by reflux reaction of CoCl₂·6H₂O and 2, 6-diacetylpyridine-bis(semicarbazone) (H₂dapsc) in a mixed solvent of water and ethanol. The neutral ligand H₂dapsc molecule provides five coordination atoms to form the equatorial plane of 1, while a water molecule and a Cl^- ion occupy their axial positions. At the same time, the solid structure contains a valence counteranion Cl^- ion and two lattice water molecules. The study of DC magnetic susceptibility indicates that complex 1 has strong magnetic anisotropy. The AC magnetic properties show the existence of slow magnetic relaxation behavior, which is dominated by both direct and Raman processes. The energy barrier for magnetization reversal was 55.55 K. Based on theoretical calculations, it can be concluded that the main reason for the slow magnetic relaxation behavior is the rhombic anisotropy of the pentagonal bipyramidal structure. The calculated D and E values were 45.68 and-0.32 cm^-1.

单分子电子学作为纳米技术的重要分支，致力于研究单个分子的电学特性，为发展超小型、低功耗电子器件提供理论基础与技术支撑。精确调控单分子结的电子传输性质，是该领域面临的核心技术挑战。电化学调控，凭借其卓越的调控性和可逆性，正成为单分子电子学中一个极具潜力的研究方向。本文综述了近十年电化学调控在单分子电子学中的应用进展，涵盖了电输运能级、分子价态、电极与分子间键合方式以及离子液体双电层栅极的调控策略。通过分析具体案例，旨在帮助学生了解单分子电子学的研究前沿，理解其在现代纳米电子学中的重要性。

乙醇脱氢是乙醇催化转化过程中的关键基元步骤，铜(Cu)基合金催化剂是该反应最具前景的候选材料。然而，由于合金催化剂在反应条件下固有的结构复杂性和动态演变特性，阐明合金组分与主体金属间协同效应的内在机制仍具挑战性。本研究设计了结构明确的单原子钯(Pd)修饰Cu-MFI催化剂用于乙醇脱氢制乙醛和氢气。通过球差校正高角环形暗场扫描透射电子显微镜(AC-HAADF-STEM)、X射线吸收光谱(XAS)、X射线光电子能谱(XPS)等系统表征结合密度泛函理论(DFT)计算表明，Pd原子被均匀分散在Cu催化剂表面并被Cu原子隔离，该单原子位点配位数为9–10、带−0.36e电荷。在乙醇脱氢反应中，新生成的Pd^δ−和Cu^δ+位点协同作用降低了乙醇中C—H键断裂的活化能垒，同时增强了氢吸附和H—H键耦合能力，使得Pd/Cu-MFI催化剂获得更高的乙醇转化率和乙醛产率。

电催化CO₂还原(ECR)是减少碳排放和促进碳循环的理想方法之一。单原子催化剂(SACs)由于其最大的原子利用率、优异的活性和选择性，已成为多相催化领域的前沿之一进以得到广泛应用。鉴于SACs在ECR领域的探索和应用，本文综述了基于SACs在ECR中应用的研究进展，并提出了SACs在ECR中应用的挑战和前景。具体介绍：(1)介绍了ECR的反应机理，(2) SACs的常用制备策略，(3) SACs在新型Zn-CO₂电池中的应用。最后，提出了SACs在ECR中所面临的挑战和机遇。