Dataset for "A Kinetic and Oxygen Poisoning Study of Ammonia Synthesis and Decomposition over the Supported MXene Mo2CTx"

This dataset with the DOI 10.5281/zenodo.20070033 is supplement to the article “A Kinetic and Oxygen Poisoning Study of Ammonia Synthesis and Decomposition over the Supported MXene Mo2CTx” AcronymsTEM: Transmission Electron MicroscopyXA: X-ray AbsorptionSTXM: Scanning Transmission Electron MicroscopyROI: Region of interestXPS: Xray photoelectron spectroscopypct: percentageww: weight loading (%)FTIR: Fourier Transform Infra Red spectroscopyNH3 TPD: Temperature Programmed DesorptionSTEM: Scanning Transmission Electron Microscopy, BF: Bright FieldEDX: Energy-dispersive X-ray spectroscopyXRD: X-ray Diffraction Main text data: Organized per figure. SI data: Organized per technique. The supplementary NH3 decomposition catalytic data (Figures S20, S21, S22, S23)are provided in File "Figure 2". For figure 3 see For figure 1g XPS-fitted fractions of Mo states.csv. For the XPS data, B.E. stands for Binding Energy in eV and VB is the abbreviation for Valence Band. For the XPS data, the column with the measured counts, is the second column for each region and contains the "CPS". Additionally provided are the Background and Envelope. The remaining columns correspond to the fitted components. The sensitivity factors used to normalize the XPS areas are provided in "Relative Sensitivity Factors for Area Normalization". The datafiles "Peak fitting parameters" contain the data presented in Tables S2,S3,S5 and S6. The supplementary steam cofeeding over 5pct-Ru-Al2O3 data are provided in File "Figure 4". For figure 5: cp stands for constant pressure, cf stands for constant flowrate, r stands for reaction rate, TP stands for Temkin Pyzhev, LH stands for Langmuir HinshelwoodF stands for flowrate and y for NH3 concentration, x stands for ξ, i.e. the extent of the reaction and the ammonia productivity is 2*x (2*ξ)ammonia productivity at Fcf: ammonia productivity at constant flow rate 16 ml min-1extrapolated ammonia productivity at Pcp: extrapolated ammonia productivity at constant pressure 0.015 barFor example, we provide the connection between datafiles and respective figures in the manuscript:Arrhenius_Pcf.csv -> Figure 5d green traceArrhenius_Pcp.csv -> Figure 5d purple traceArrhenius_Pcf_Pcp.csv -> Tables S8CO2_resistivity_productivity.csv -> Figure 5f efficiencies.csv -> Figure 5aequilibrium_concentration.csv -> Tables S1H2_order_lnPH2_lnr_lnr_predicted.csv -> Figure 5e green traceN2_order_lnPN2_lnr_lnr_predicted.csv -> Figure 5e purple traceLH_rates.csv -> Figure S42 purple traceln1_F_lnr_lnrpred.csv -> Figure 5cPNH3_r_rpredicted.csv -> Figure 5bNH3 reaction order.csv -> m: slope, b: intercept, R2: coefficient of determination, a: NH3 reaction order m/(m+1)productivities.csv -> all processed performance values. The 'space_veloticy' column is in L/gcat/hThe equilibrium ammonia concentration is calculated in equilibrium concentration solver.pyThe productivity values are calculated in process.pyThe efficiency values are calculated in efficiencies.pyThe kinetic constants for the LH and TP mechanisms are calculated in Newton raphson for k1 and k2 estimation of LH.py and Newton raphson for k1 and k2 estimation of TP.py本数据集的DOI为10.5281/zenodo.20070033，是论文《负载型MXene Mo₂CTₓ上氨合成与分解的动力学及氧中毒研究》（A Kinetic and Oxygen Poisoning Study of Ammonia Synthesis and Decomposition over the Supported MXene Mo2CTx）的补充数据集。 本数据集涉及的缩写定义如下： 透射电子显微镜（Transmission Electron Microscopy, TEM）、X射线吸收（X-ray Absorption, XA）、扫描透射电子显微镜（Scanning Transmission Electron Microscopy, STXM）、感兴趣区域（Region of interest, ROI）、X射线光电子能谱（X-ray photoelectron spectroscopy, XPS）、百分比（percentage, pct）、负载量（weight loading (%), ww）、傅里叶变换红外光谱（Fourier Transform Infra Red spectroscopy, FTIR）、程序升温脱附（Temperature Programmed Desorption, NH₃ TPD）、扫描透射电子显微镜（Scanning Transmission Electron Microscopy, STEM；明场：Bright Field, BF）、能量色散X射线能谱（Energy-dispersive X-ray spectroscopy, EDX）、X射线衍射（X-ray Diffraction, XRD）。 正文数据按图片分类整理，补充材料（Supporting Information, SI）数据按测试技术分类整理。 补充的氨分解催化实验数据（图S20、S21、S22、S23）已收录于文件"Figure 2"。关于图3的相关数据，请参见文件"1g XPS-fitted fractions of Mo states.csv"（对应图1g的钼态XPS拟合组分）。针对XPS数据，B.E.代表结合能（单位为电子伏特eV），VB为价带（Valence Band）的缩写。XPS数据中，记录实测计数的列为每个扫描区域的第二列，其单位为"CPS"，同时附带了背景信号与包络线。其余列对应拟合得到的各组分。用于归一化XPS峰面积的灵敏度因子已收录于文件"Relative Sensitivity Factors for Area Normalization"。文件"Peak fitting parameters"包含了表S2、S3、S5及S6中的相关数据。 补充的5%Ru-Al₂O₃上蒸汽共进料实验数据已收录于文件"Figure 4"。 针对图5相关参数：cp代表恒压（constant pressure），cf代表恒定流量（constant flowrate），r代表反应速率，TP代表Temkin-Pyzhev动力学模型，LH代表Langmuir-Hinshelwood动力学模型，F代表流量，y代表氨浓度，x代表ξ（即反应进度），氨产率为2*x（2*ξ）。Fcf下的氨产率指恒定流量为16 mL·min⁻¹时的氨产率；Pcp下的外推氨产率指恒定压力为0.015 bar时的外推氨产率。 本文还给出了数据文件与手稿中对应图表的对应关系示例： - Arrhenius_Pcf.csv → 图5d绿色曲线 - Arrhenius_Pcp.csv → 图5d紫色曲线 - Arrhenius_Pcf_Pcp.csv → 表S8 - CO2_resistivity_productivity.csv → 图5f - efficiencies.csv → 图5a - equilibrium_concentration.csv → 表S1 - H2_order_lnPH2_lnr_lnr_predicted.csv → 图5e绿色曲线 - N2_order_lnPN2_lnr_lnr_predicted.csv → 图5e紫色曲线 - LH_rates.csv → 图S42紫色曲线 - ln1_F_lnr_lnrpred.csv → 图5c - PNH3_r_rpredicted.csv → 图5b - NH3 reaction order.csv → 其中m为斜率，b为截距，R²为决定系数，a为氨反应级数，计算公式为m/(m+1) - productivities.csv → 所有处理后的性能参数，其中"space_veloticy"（原文拼写，标准术语为空速space velocity）列的单位为L/gcat/h 氨平衡浓度通过equilibrium concentration solver.py脚本计算得到；产率参数通过process.py脚本计算得到；效率参数通过efficiencies.py脚本计算得到；Langmuir-Hinshelwood与Temkin-Pyzhev机理的动力学常数分别通过Newton raphson for k1 and k2 estimation of LH.py与Newton raphson for k1 and k2 estimation of TP.py脚本进行k1、k2的参数估算得到。