REAL PUBLISHED DFT VALUES — Not estimates or synthetic data.
This dataset contains 80 records of DFT-computed adsorption free energies (ΔG) for intermediates (*H, *OH, *O, *OOH) on oxide surfaces for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) electrocatalysis.
All values are extracted from published peer-reviewed papers — no algorithmic estimates or machine learning… See the full description on the dataset page:
https://huggingface.co/datasets/ANBU963/oxide-dft-adsorption-energies-her-oer.
