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”
Acronyms
TEM: Transmission Electron Microscopy
XA: X-ray Absorption
STXM: Scanning Transmission Electron Microscopy
ROI: Region of interest
XPS: Xray photoelectron spectroscopy
pct: percentage
ww: weight loading (%)
FTIR: Fourier Transform Infra Red spectroscopy
NH3 TPD: Temperature Programmed Desorption
STEM: Scanning Transmission Electron Microscopy, BF: Bright Field
EDX: Energy-dispersive X-ray spectroscopy
XRD: 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\".
\nFor 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 Hinshelwood
F 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-1
extrapolated ammonia productivity at Pcp: extrapolated ammonia productivity at constant pressure 0.015 bar
For example, we provide the connection between datafiles and respective figures in the manuscript:
Arrhenius_Pcf.csv -> Figure 5d green trace
Arrhenius_Pcp.csv -> Figure 5d purple trace
Arrhenius_Pcf_Pcp.csv -> Tables S8
CO2_resistivity_productivity.csv -> Figure 5f
efficiencies.csv -> Figure 5a
equilibrium_concentration.csv -> Tables S1
H2_order_lnPH2_lnr_lnr_predicted.csv -> Figure 5e green trace
N2_order_lnPN2_lnr_lnr_predicted.csv -> Figure 5e purple trace
LH_rates.csv -> Figure S42 purple trace
ln1_F_lnr_lnrpred.csv -> Figure 5c
PNH3_r_rpredicted.csv -> Figure 5b
NH3 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/h
The equilibrium ammonia concentration is calculated in equilibrium concentration solver.py
The productivity values are calculated in process.py
The efficiency values are calculated in efficiencies.py
The 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
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