Engineering of HO-Zn-N2 Active Sites in Zeolitic Imidazolate Frameworks for Enhanced (Photo)Electrocatalytic Hydrogen Evolution

Context and Methodology

This dataset contains the primary experimental and theoretical data supporting the research article published in Angewandte Chemie (DOI: 10.1002/anie.202419913; 10.1002/ange.202419913).

The files provide the raw and processed data used to characterize the local coordination environment, surface electronic states, and electrochemical performance of the synthesized materials, specifically focusing on the Hydrogen Evolution Reaction (HER). Supporting Density Functional Theory (DFT) calculations are also included. 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:

• XAFS.xlsx: X-ray Absorption Fine Structure data (including XANES and/or EXAFS) used to analyze the local coordination environment and oxidation states of the metal centers.

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

• IR.xlsx: Infrared Spectroscopy (FTIR) data for functional group analysis.

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

• HER.xlsx: Electrochemical data for the Hydrogen Evolution Reaction (HER), including LSV polarization curves and stability test results.

• DFT.xlsx: Data output from Density Functional Theory calculations, including adsorption energies, electronic density of states (DOS), or reaction pathway 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.