Modelling of the bismuth vanadate (BiVO4) photocatalyst, CoFe-PB (KCo[Fe(CN)6]) co-catalyst and solvated water, in order to compare the energy levels of the water-splitting system. Different calculations (GGA, GGA+U and Hybrid DFT) were done to compare different magnetic states of CoFe-PB and to find the appropriate hybrid functional.
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-50
This dataset derived results are published in:
Manuscript title: Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting
- 27 N/A
- 27 vasp