Dataset for Multilayered Molybdenum Carbonitride MXene: Reductive Defunctionalization, Thermal Stability, and Catalysis of Ammonia Synthesis and Decomposition

General Remarks:

This dataset with the DOI 10.1016/j.mtcata.2024.100085 is supplement to the article “Multilayered Molybdenum Carbonitride MXene: Reductive Defunctionalization, Thermal Stability, and Catalysis of Ammonia Synthesis and Decomposition” (https://doi.org/10.1016/j.mtcata.2024.100085).

All data files are named after the figure/figure panel used for their depiction. A comment is added after the panel letter to indicate the technique being depicted. For some of the figure panels with multiple traces, a dataset has been uploaded for each trace. For example Figure 1 panel a contains the X-ray Diffraction patterns of two samples (namely Mo2CTx and Mo2(C,N)Tx), and therefore two traces are depicted. We therefore uploaded Figure 1 - panel a - XRD - Mo2CTx.dat and Figure 1 - panel a - XRD - Mo2CNTx.dat files.

For some of the figures, the data files corresponding to different traces of the same figure were combined in a compressed folder (.zip)

The data files for the supplementary figures are named as Figure SX, followed by a short comment on what they depict. 

Comments regarding specific files:

• For Figure 1-panel c and Figure S4, the column names are wavenumber (cm-1) and Raman Intensity (a.u.) (from left to right).
• For Figure 3-panel a, the first column is the angle 2theta (expressed in deg.). Collumns 2-25 correspond to the XRD intenisty (a.u.) and therefore each column corresponds to a pattern. The first two lines represent the time on stream (expressed in hours) and the temperature (expressed in Celsius), resespectively, at which the pattern was collected.
• For Figure 3-panel b, the first column is the radial distance (expressed in Angstrom). Collumns 2-26 correspond to the G(r). Lines 2 and 3 correspond to the temperature (expressed in Celsius) and the time on stream (expressed in hours), resespectively, at which each PDF was collected.
• For Figure 3-panel c, the first column is the energy (in eV). Columns 2-57 correspond to the normalized absorption. The first two lines represent the time on stream (expressed in hours) and the temperature (expressed in Celsius), resespectively, at which the spectrum was collected. The same structure is used for Figure S23.
• For Figure 5, column 1 is the Temperature (in Celsius), column 2 is the Intensity (a.u.) of the mass spectrum with mass to charge ratio of 28, corresponding to CO. Columns 4,5 and 6 are the three fitted components, column 7 is the envelope, and column 11 are the residuals.
• For Figure S6, the first column is the name of the sample. Samples denoted as Sample-EMPA are repeating measurements conducted at a different instrument to examine reproducibility and are not examined further in the manuscript. Columns 2-9 correspond to the atomic ration between Mo and C, N and the Tx groups. The subscript 3p indicates the amount of Mo as identified from the Mo 3p3/2 area and the 3d from the Mo 3d5/2 area. The column concentration refers to the concentration of the Mo+4 chemical state. The remaining amount corresponds to the Mo+5 state.
• For Figure S31, column 1 corresponds to the angle 2theta (deg.) and column 2 to Intensity (a.u.).
• For Figure S33, the first column named “Scan” corresponds to time expressed in seconds.
• For Figure S42, the first column is the angle (2theta), the second column the Instensity (a.u.) and the thrid column the normalized intensity (divided by the maximum value of intensity).