Iridium-Doped Monoclinic Zirconia as a Catalyst for the Oxygen Evolution Reaction

Description:
The data for this project is organized in a repository containing both the datasets and analysis tools for a computational density functional theory study concerning iridium-doped monoclinic zirconia (-111) surfaces (publication DOI: https://doi.org/10.1002/cctc.202500769). It includes Jupyter notebooks for computation and illustrations results of stability, free energy, density of states, magnetization densities, along with scripts for re-optimizing structures using VASP and ASE.
See the README file in the repository for instructions on how to access the data.Licenses:All data is published under the CC BY 4.0 licenseAll code is published under the GPLv3 license.The CC BY 4.0 license specifically applies to all data located under:Iridium-Doped_Monoclinic_ZrO2_-111/data_management/data/ - CC BY 4.0 licenseIridium-Doped_Monoclinic_ZrO2_-111_v2/DOS_tasks/ - CC BY 4.0 licenseIridium-Doped_Monoclinic_ZrO2_-111/vib_calculations/ - CC BY 4.0 licenseIridium-Doped_Monoclinic_ZrO2_-111_v2/magnetization density CHGCARs/ - CC BY 4.0 licenseIridium-Doped_Monoclinic_ZrO2_-111_v2/ML_data/ - CC BY 4.0 licenseThe MIT license specifically applies to all files located (under):Iridium-Doped_Monoclinic_ZrO2_-111/data_management/ - GPLv3 license © Copyright 2025 Technical University of DenmarkIridium-Doped_Monoclinic_ZrO2_-111/Redo_DFT/ - GPLv3 license © Copyright 2025 Technical University of DenmarkIridium-Doped_Monoclinic_ZrO2_-111/utils/ - GPLv3 license © Copyright 2025 Technical University of DenmarkIridium-Doped_Monoclinic_ZrO2_-111/VASP_setup/ - GPLv3 license © Copyright 2025 Technical University of DenmarkIridium-Doped_Monoclinic_ZrO2_-111/vib_calculations/ - GPLv3 license © Copyright 2025 Technical University of DenmarkIridium-Doped_Monoclinic_ZrO2_-111/DOS.ipynb - GPLv3 license © Copyright 2025 Technical University of DenmarkIridium-Doped_Monoclinic_ZrO2_-111/ML_data.ipynb - GPLv3 license © Copyright 2025 Technical University of DenmarkIridium-Doped_Monoclinic_ZrO2_-111/stability_and_free_energy_analysis.ipynb - GPLv3 license © Copyright 2025 Technical University of Denmark