Ligand engineering enhances (photo) electrocatalytic activity and stability of zeolitic imidazolate frameworks via in-situ surface reconstruction

Context and Methodology

This dataset contains the primary experimental and theoretical data supporting the research article published in Nature Communication (DOI: 10.1038/s41467-024-53385-0).

The files provide the raw and processed data used to characterize the structural, optical, and electrochemical properties of the synthesized materials, as well as supporting Density Functional Theory (DFT) calculations. For detailed synthesis protocols, experimental setups, and comprehensive discussion of these results, please refer to the original publication and its Supplementary Information.

Technical Details 1. Dataset Structure: The dataset is organized by characterization technique and measurement type.

• File Format: All data is provided in .xlsx (Microsoft Excel) format for broad accessibility.

• Sample Identification: Inside each file, data columns are clearly labeled with the Sample Names/Numbers corresponding to those used in the manuscript.

2. File Descriptions:

• XRD.xlsx: Powder X-ray Diffraction (PXRD) patterns used for crystal structure analysis.

• IR.xlsx: Infrared Spectroscopy (FTIR) data.

• XPS.xlsx: X-ray Photoelectron Spectroscopy data, detailing surface elemental composition and oxidation states.

• NMR.xlsx: Nuclear Magnetic Resonance spectra data.

• Raman.xlsx: Raman spectroscopy data for analyzing vibrational modes and structural defects.

• UV-vis.xlsx: Ultraviolet-Visible diffuse reflectance spectra (UV-vis DRS) and band gap calculations.

• PL.xlsx: Photoluminescence spectroscopy data used to investigate charge carrier separation/recombination.

• OER.xlsx: Electrochemical data for the Oxygen Evolution Reaction (OER), including CV curves and stability tests.

• DFT.xlsx: Data output from Density Functional Theory calculations, including electronic density of states (DOS) and free energy diagrams.

3. Software Requirements: No proprietary instrument software is required to view this data. All files are standard spreadsheets and can be opened with Microsoft Excel, LibreOffice, or similar software.

Further Details Users are kindly requested to cite the original article when reusing any part of this dataset.