DFT using VASP/Material Studio, GGA-PBE
Fe-CoNiOOH DFT surface model · Model
Plane-wave cutoff 500 eV; convergence 1 x 10^-6 eV and -0.02 eV/A; bottom two layers fixed; OER free energies and PDOS/d-band centres calculated.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Co d-band centre in CoNiOOH | -1.56 eV | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. 4h |
| Co d-band centre in Fe-CoNiOOHMarked as a best value within this paper | -1.48 eV | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. 4h |
| CoNiOOH Co-site theoretical overpotential | 0.6 V | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. 4e |
| CoNiOOH Ni-site theoretical overpotential | 0.67 V | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. S32b |
| CoNiOOH Co-site RDS barrier at zero potential | 1.83 eV for formation of *OH | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. 4e |
| Fe-CoNiOOH Fe-site RDS barrier | 1.79 eV for formation of *OOH | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. 4f-g |
| Fe-CoNiOOH neighbouring Co-site RDS barrierMarked as a best value within this paper | 1.75 eV | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. 4e |
| Fe-CoNiOOH theoretical overpotential at neighbouring Co siteMarked as a best value within this paper | 0.52 V | — | — | Text Exact Reported | 17558 · Results and discussion · Fig. 4e |