ReadMe – Dataset for Catalytic Reduction of 4-Nitrophenol Using 2D-Molybdenum Ditelluride

DOI: http://dx.doi.org/10.5525/gla.researchdata.2071

Depositor: Dr. Alexey Y. Ganin
Date: 15 October 2025
Institution: WestCHEM, School of Chemistry, University of Glasgow, University Avenue, Glasgow G12 8QQ, United Kingdom

1. Dataset Overview

This dataset contains the raw data points corresponding to the figures and supplementary information in the associated research work. The data were used to generate plots for XRD, Raman, XPS, UV–visible spectroscopy, Gas Chromatography (GC), and LC-MS analyses of 4-nitrophenol reduction experiments using MoTe2 catalysts.

The dataset is provided as a single Excel workbook containing all relevant numerical data.

2. File Description

File name: 4NP paper data.xlsx

This Excel workbook contains twelve worksheets:

Sheet Name	   Description
Sheet1	           Figure 1:   XRD; Raman and XPS data of 1T'-MoTe2, 1T'/2H-MoTe2, and 2H-MoTe2 catalysts.
Sheet2	      	   Figure 2:   Time-dependant UV–visible absorption data of 1T'-MoTe2, 1T'/2H-MoTe2, and 2H-MoTe2 catalysts.
Sheet3	           Figure 4:   Headspace Gas Chromatography (GC) measurement data.
Sheet4	           Figure S3:  XPS Wide-scan XPS spectra of 1T'-MoTe2, 1T'/2H-MoTe2, and 2H-MoTe2.
Sheet5	           Figure S4:  High resolution XPS spectra of Mo 3d and Te 3d peaks for 1T'-MoTe2, 1T'/2H-MoTe2, and 2H-MoTe2 catalysts.
Sheet6	           Figure S5:  UV–visible absorption data of 4-nitrophenol with different concentrations.
Sheet7	           Figure S6:  UV–visible absorption spectra of control solution (10 mL of 0.5 mM 4-nitrophenol and 50 mg NaBH4) before and after 15 minutes of stirring.
Sheet8	           Figure S9:  LC-MS chromatograms of stock solutions of 4-nitrophenol (0.5–5.0 mmol) and LC-MS spectra before and after addition of 1T'/2H-MoTe2 catalyst.
Sheet9	           Figure S10: LC-MS peak area at retention time = 2.64 min plotted vs. 4-nitrophenol concentration.
Sheet10	           Figure S11: Catalysts recyclability data - Reduction of 4-nitrophenol over 5 cycles.
Sheet11	           Figure S14: Gas Chromatography calibration data for H2 production.
Sheet12	           Figure S15: Post-experimental (a) XRD and (b) Raman analyses showing structural stability of 1T'/2H-MoTe2 catalyst before and after 5 cycles.

3. Software Requirements

File Type: .xlsx
Required Software: Microsoft Excel, LibreOffice Calc, or any software supporting XLSX format (e.g., R, Python Pandas), Origin Lab (optional for plotting).
Notes: Data are in standard tabular format with labelled columns.

4. Data Description

Each sheet contains tabulated data with labelled columns corresponding to the measured variables:

X-axis variables: Wavelength (nm), Binding Energy (eV), Raman Shift (cm⁻¹), Retention Time (min), or 2θ (degrees)
Y-axis variables: Intensity (a.u.), Absorbance (a.u.), Peak Area, or H2 calibration values
No missing data are present. Numerical values are reported as recorded by the analytical instruments.

Abbreviations used:

a.u. – arbitrary units
nm – nanometer
eV – electronvolt
GC – Gas Chromatography
LC-MS – Liquid Chromatography-Mass Spectrometry

5. Instrument / Technique Details

XRD: Rigaku Miniflex X-ray diffractometer (600 W X-ray tube, D/teX Ultra silicon strip detector).
Raman: Horiba Jobin-Yvon LabRam Raman HR800, 532 nm laser.
XPS: Shimadzu (AXIS Supra+) instrument, coupled with Al Kα1 radiation.
UV–Vis: Agilent Cary 60 scan wavelength 200–500 nm for all measured samples.
GC: Agilent 8860.
LC-MS: Agilent 6545 QTOF mass spectrometer coupled to an Agilent Infinity 1290 UHPLC system.

6. Chemicals Used

Molybdenum (Mo): 99.95%, Sigma Aldrich.
Tellurium (Te) lumps: 99.99%, Alfa Aesar.
4-Nitrophenol: 0.5 mM, Merck, >99%.
Sodium Borohydride (NaBH4): 0.13 mM, Sigma-Aldrich, 98%.
Dimethyl sulfoxide-d6 (DMSO-d6): 99.9% D, [67-68-5], Cambridge Isotope Laboratories, Inc. (for 1H NMR).
0.1% Formic acid in water: Fisher Chemical, Optima™ LC/MS Grade.
Methanol: Fisher Chemical, Optima™ LC/MS Grade.

7. Additional Information

Data Format: Each data column represents a measurement series corresponding to a plotted line in the associated figure.

Contact Information:
For further information about this dataset, please contact:

Dr. Alexey Y. Ganin
alexey.ganin@glasgow.ac.uk
WestCHEM, School of Chemistry, University of Glasgow, University Avenue, Glasgow G12 8QQ, United Kingdom