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