本研究整合Bohrium云计算平台和国产开源软件ABACUS，构建了一种创新的混合式教学模式，并将其应用于天津大学“新能源材料与化学”课程。课程设计结合理论与实践，涵盖自洽计算、结构优化、电子态密度、能带结构和声子特征等内容。其中，云计算平台的引入显著降低了操作难度，提高了课堂互动性，同时激发了学生的自主学习与创新思维。该教学方法有效提升了教学质量，为培养具有国际视野和创新能力的化学专业人才提供了新的思路。

Bohrium科学计算云平台具有易配置计算环境、易部署安装软件、易成员协作和计算资源充沛等优势，可解决传统计算模拟课程教学中的软件安装、理论和实践割裂等问题，为材料和化学计算模拟课程教学提供极大便利，可显著提高课程教学效率。本文重点介绍Bohrium平台的特色以及教学优势，并展示基于Bohrium平台的分子建模、分子动力学模拟等实验案例设计。

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。

仪器分析实验“分子荧光法测定罗丹明B的含量”存在实验过于简单、未考虑实际情况等问题。因此，本改进实验在三维荧光扫描模式下获取样本数据，不进行复杂预处理，而是运用化学计量学算法解析出目标分析物的纯信号，进而实现了染色辣椒中罗丹明6G和123的同时测定。本改进实验提高了学生全面考虑问题和创新解决问题的能力。

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.

A flower-like BiOBr photocatalyst (CS/BiOBr) was prepared by using the carbon material derived from corn straw (CS) as the carrier. The prepared composites were characterized by X - ray diffraction (XRD), Fourier transform infrared (FIIR) spectra, scanning electron microscope (SEM), X - ray photoelectron spectra (XPS), and UV-Vis diffuse reflectance spectra (UV-Vis DRS). The SEM analyses indicate that the introduction of CS promotes the formation of a unique flower-like structure in BiOBr, which not only optimizes the efficiency of light capture but also increases the specific surface area of BiOBr. The bandgap of the composite was narrower compared with the pure BiOBr. The CS/BiOBr composites exhibited higher photocatalytic activity than pure CS and BiOBr under visible light irradiation, and a higher first-order reaction rate constant (k) of 0.043 7 min^-1 than BiOBr (0.014 6 min^-1), and exhibited excellent stability and reusability during the cyclic run. The enhanced photocatalytic activity is attributed to the efficient separation of photoinduced electrons and holes. Superoxide radicals and holes were the major active species.

Bi₂O₃@BiVO₄ composites were synthesized using the solvothermal method with ethylene glycol as the solvent. Bi₂O₃ was grown on the surface of BiVO₄ by regulating the reaction temperature. The adsorption performance of the composite for rhodamine B (RhB) was investigated. The results indicate that the reaction temperature significantly impacts the morphology and adsorption performance of Bi₂O₃@BiVO₄. The Bi₂O₃@BiVO₄ composite prepared at 180 ℃ (180-BO@BVO) consisted of nanoparticles with an average size of 7 nm, featuring a higher concentration of oxygen vacancies on the surface, but with a lower specific surface area (only 1.2 m²·g^-1). 180-BO@BVO, with oxygen species adsorbed at surface oxygen vacancies carrying a negative charge, achieved an impressive RhB removal efficiency of up to 83.0% through electrostatic interaction with RhB. The adsorption process follows the Langmuir isotherm and the pseudo-second-order kinetic model, suggesting that it is predominantly governed by chemical adsorption. After five cycles of adsorption experiments, the removal efficiency of RhB by composites remained basically unchanged (more than 80%), demonstrating excellent regeneration performance.

本文介绍了一种污水处理方法——光催化-非均相芬顿耦合技术，引导学生以光芬顿降解罗丹明B作为研究对象。采用原位离子交换反应制备硫化FeOCl (FeS/FeOCl)异质结催化剂，表征其结构、形貌和光学性质，并探究其光芬顿降解罗丹明B的性能。该实验易于操作，现象明显，有助于提高本科生的实验操作技能，培养科研能力，并增强环保意识。

以碳纳米管(CNT)为原料，通过负载维生素B₁₂，简单热解得到了一种氮掺杂碳纳米管(N/CNT)负载低含量Co₃O₄纳米颗粒的氧还原电催化剂(Co₃O₄@N/CNT)。得益于均匀分散的Co₃O₄纳米颗粒以及氮掺杂，Co₃O₄@N/CNT表现出了优异的氧还原催化性能，其半波电位达到了0.844 V (vs RHE)，超越了商业Pt/C (0.820 V (vs RHE))。与Pt/C相比，基于Co₃O₄@N/CNT组装的锌-空气电池表现出了更优的放电性能和循环稳定性。

为提升镍锌电池的能量密度与循环稳定性，通过水热法成功制备出Y³⁺掺杂的Ni(OH)₂(Ni_1-xY_x(OH)₂，x=0.01、0.03、0.05、0.07、0.10、0.15、0.20)。X射线衍射(XRD)结果表明，随着Y³⁺掺杂量的增加，Ni_1-xY_x(OH)₂晶相结构从β相逐步转变为α-β中间相(Ni_0.93Y_0.07(OH)₂)，最终转变为α相(Ni_0.80Y_0.20(OH)₂)；扫描电镜(SEM)和透射电镜(TEM)结果显示，随着掺杂量的变化，产物形貌从纳米粒子、片状结构过渡到粒子团聚体；能量色散X射线谱(EDS)与X射线光电子能谱(XPS)分析证实Y³⁺成功掺杂进入Ni(OH)₂晶格并保持稳定的+3价。循环伏安法(CV)、电化学阻抗谱(EIS)及循环寿命测试表明，当Y³⁺掺杂量(物质的量分数)为7%时，Ni_0.93Y_0.07(OH)₂的电化学性能最优。将α-β中间相的Ni_0.93Y_0.07(OH)₂作为正极与锌片负极组装成镍锌软包电池，结果显示，1 600次循环后，电池能量密度仍保持为182.03 Wh·kg^-1，库仑效率维持在94%以上，优于未掺杂Ni(OH)₂(β-Ni(OH)₂)电极组装的电池。