【大学化学】doi: 10.12461/PKU.DXHX202412089
李正名院士是我国著名的教育家、化学家和农药学家。在李先生逝世3周年之际,李正名奖学金捐赠暨首届颁奖仪式在南开大学举行。本文结合一部分典型的具体事例,对李正名先生的教育家精神和科学家精神进行了介绍,从中折射出他始终如一的坚定爱国信念和无私奉献精神。青年学子通过学习李先生的光辉事迹,可以深入了解老一辈科学家浓厚的家国情怀。本文有助于激励当代大学生厚植爱国主义理想与信念,增强自主创新意识和能力,立志为中华民族的伟大复兴贡献自己的全部力量。
【大学化学】doi: 10.3866/PKU.DXHX202312078
色谱分析是常用的现代仪器分析手段。高等院校仪器分析实验课程多将色谱分析列为主要教学内容之一。色谱分析包括气相色谱分析法和液相色谱分析法。气相色谱和液相色谱分析法具有相同点和不同点。基于比较教学法,在仪器分析实验课程中,分别使用气相色谱仪和液相色谱仪完成“苯、甲苯、间二甲苯的色谱分离”实验项目。在教学中,对比气相色谱分析方法和液相色谱分析方法的原理、实验条件、操作方法、实验结果等,从而加深学生对理论课中色谱章节内容的理解和学习,同时也对学生以后的科研训练提供一定的帮助。
【无机化学学报】doi: 10.11862/CJIC.20240460
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。
【无机化学学报】doi: 10.11862/CJIC.20250333
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.
