Cu-O-Si界面促进催化加氢反应研究

本数据集主要面向Cu-O-Si界面促进催化加氢反应研究，主要记录了以下信息：
1-Cu和Cu@m-SiO2样品的SEM图——德国ZEISS SIGMA扫描电子显微镜，电压5 kv -15 kv。采用能谱分析得到Cu和Si元素分布。
2-Cu和Cu@m-SiO2样品催化性能数据——称取2.0 g催化剂装入反应器中，在50 mL/min的5%H2-95%N2的混合气流下，升温速率为2℃/min至300℃并恒温4h，进行原位还原。还原完成后，将温度降至200℃后，引入H2至压力达3.0 MPa时，加入草酸二甲酯的甲醇溶液（10 wt%）。反应时H2/DMO比始终为80。待反应体系稳定后，利用自动取样系统每个30min采样一次。色谱数据使用面积归一法处理，计算催化剂的反应速率k。
3-Cu和Cu@m-SiO2样品活化能数据——对样品在不同温度下的催化反应速率进行处理，利用阿仑尼乌斯公式计算相应的活化能。
4-理论计算结构模型原子坐标——DFT计算使用Vienna Ab Initio Simulation Package程序进行。
5-Cu、Cu@m-SiO2同位素效应的催化数据——步骤同2。当反应体系稳定后，利用自动取样系统每个30min采样一次。对于Cu样品，反应4个小时后，将H2切换到D2，再反应6小时后，再将D2切换成H2，继续反应5小时。对于Cu@m-SiO2样品，当再次将D2切换成H2时，继续反应4小时。由色谱数据计算催化剂的反应速率k。
7-Cu2O和Cu2O-m-SiO2的HRTEM图——表征在Tecnai F30 场发射透射电子显微镜中进行，测试电压50-300 kv。并利用能谱分析Cu和Si元素分布。
8-样品的XRD数据——表征在D8 Discover X射线衍射仪上进行，采用铜靶，步长为0.02o，扫描速度5o/min,扫描角度5o- 90o, 获得Cu2O@m-SiO2样品XRD谱图。进行Cu和Cu@m-SiO2的XRD谱图测试时，进行原位还原，待反应完成后，同样参数获得Cu和Cu@m-SiO2的XRD谱图。
9-Cu和Cu@m-SiO2样品的催化数据——步骤同2，反应时H2/DMO比始终为80,并将LHSV保持在2.4 h-1。由色谱数据计算草酸二甲酯的转化率和乙二醇的选择性。
10-Cu-PSNT、Reduced Cu-PSNT、Cu-PSNT@m-SiO2和Reduced Cu-PSNT@m-SiO2的HRTEM图——表征在Tecnai F30 场发射透射电子显微镜中进行，测试电压50-300 kv。
11- Reduced Cu-PSNT和Reduced Cu-PSNT@m-SiO2样品催化性能数据——反应步骤同上9，并将LHSV保持在7.8 h-1。由色谱数据计算草酸二甲酯的转化率和乙二醇的选择性。
12- Reduced Cu-PSNT@m-SiO2样品催化稳定性数据——步骤同9，并将LHSV保持在2.0 h-1。由色谱数据计算草酸二甲酯的转化率和乙二醇、乙醇酸甲酯、其他的选择性。

This dataset is primarily developed for research on Cu-O-Si interface-promoted catalytic hydrogenation reactions, and primarily records the following information:
1. SEM images of Cu and Cu@m-SiO₂ samples: Measurements were conducted on a German ZEISS SIGMA scanning electron microscope, with an accelerating voltage of 5 kV to 15 kV. Energy-dispersive X-ray spectrometry (EDS) was employed to analyze the elemental distribution of Cu and Si.
2. Catalytic performance data of Cu and Cu@m-SiO₂ samples: Weigh 2.0 g of the catalyst and load it into the reactor. Perform in-situ reduction under a mixed gas flow of 5% H₂-95% N₂ at 50 mL/min, with a heating rate of 2 ℃/min to 300 ℃ and holding at this temperature for 4 h. After the reduction is completed, lower the temperature to 200 ℃, introduce H₂ until the pressure reaches 3.0 MPa, then add a methanol solution of dimethyl oxalate (10 wt%). During the reaction, the H₂/DMO molar ratio is maintained at 80. After the reaction system stabilizes, use an automatic sampling system to collect samples every 30 min. The chromatographic data are processed by the area normalization method to calculate the reaction rate constant k of the catalyst.
3. Activation energy data of Cu and Cu@m-SiO₂ samples: Process the catalytic reaction rates of the samples at different temperatures, and calculate the corresponding activation energy using the Arrhenius equation.
4. Atomic coordinates of theoretical calculation structural models: Density functional theory (DFT) calculations were performed using the Vienna Ab Initio Simulation Package (VASP) program.
5. Catalytic data for isotope effects of Cu and Cu@m-SiO₂ samples: The procedure is the same as that described in item 2. After the reaction system stabilizes, use an automatic sampling system to collect samples every 30 min. For the Cu sample, switch H₂ to D₂ after 4 hours of reaction, then switch D₂ back to H₂ after another 6 hours of reaction, and continue the reaction for 5 hours. For the Cu@m-SiO₂ sample, continue the reaction for 4 hours when switching D₂ back to H₂ again. Calculate the reaction rate constant k of the catalyst from the chromatographic data.
7. HRTEM images of Cu₂O and Cu₂O-m-SiO₂ samples: The characterization was carried out on a Tecnai F30 field-emission transmission electron microscope, with an accelerating voltage of 50 kV to 300 kV. Energy-dispersive X-ray spectrometry (EDS) was used to analyze the elemental distribution of Cu and Si.
8. XRD data of the samples: Characterization was performed on a D8 Discover X-ray diffractometer, using a copper target, with a step size of 0.02°, scanning speed of 5°/min, and a 2θ scanning range of 5° to 90°, to obtain the XRD pattern of the Cu₂O@m-SiO₂ sample. For the XRD tests of Cu and Cu@m-SiO₂ samples, in-situ reduction was conducted, and the XRD patterns of Cu and Cu@m-SiO₂ samples were obtained using the same parameters after the reaction was completed.
9. Catalytic data of Cu and Cu@m-SiO₂ samples: The procedure is the same as that described in item 2, the H₂/DMO molar ratio is maintained at 80 during the reaction, and the liquid hourly space velocity (LHSV) is kept at 2.4 h⁻¹. Calculate the conversion of dimethyl oxalate and the selectivity to ethylene glycol from the chromatographic data.
10. HRTEM images of Cu-PSNT, Reduced Cu-PSNT, Cu-PSNT@m-SiO₂ and Reduced Cu-PSNT@m-SiO₂ samples: The characterization was carried out on a Tecnai F30 field-emission transmission electron microscope, with an accelerating voltage of 50 kV to 300 kV.
11. Catalytic performance data of Reduced Cu-PSNT and Reduced Cu-PSNT@m-SiO₂ samples: The reaction procedure is the same as that described in item 9, and the liquid hourly space velocity (LHSV) is kept at 7.8 h⁻¹. Calculate the conversion of dimethyl oxalate and the selectivity to ethylene glycol from the chromatographic data.
12. Catalytic stability data of Reduced Cu-PSNT@m-SiO₂ sample: The procedure is the same as that described in item 9, and the liquid hourly space velocity (LHSV) is kept at 2.0 h⁻¹. Calculate the conversion of dimethyl oxalate and the selectivities to ethylene glycol, methyl glycolate and other byproducts from the chromatographic data.

搜集汇总

背景与挑战

背景概述

该数据集聚焦于催化化学领域，研究Cu-O-Si界面在催化加氢反应中的促进作用，包含Cu和Cu@m-SiO2样品的扫描电镜、透射电镜、X射线衍射等表征数据，以及催化性能、活化能、同位素效应和理论计算等多方面实验数据。数据集来自国家重点研发计划项目，旨在为精细化工绿色过程的纳米界面化学研究提供支持，数据量9.29MB，共30个文件，覆盖了从微观结构到宏观催化性能的全面信息。