Table 1 Predictions of the descriptor compared with DFT results
DFT | Descriptor | |||
|---|---|---|---|---|
\(\normalsize E_{\mathrm{f}}^{{\mathrm{V}}_{\mathrm{m}}^ \times }(0)\) (eV) | \(\normalsize E_{\mathrm{f}}^{{\mathrm{V}}_{\mathrm{m}}^ \times }(\infty )\) (eV) | \(\large {\textstyle{{E_{\mathrm{f}}^{{\mathrm{V}}_{\mathrm{m}}^ \times }(0)} \over {E_{\mathrm{f}}^{{\mathrm{V}}_{\mathrm{m}}^ \times }(\infty )}}}\) | \(\large \frac{{W_{{\mathrm{ad}}}}}{{\gamma _{\mathrm{m}}}}\) | |
Ni | 0.85 | 1.25 | 0.68 | 0.62 |
Cu | 0.25 | 0.56 | 0.45 | 0.37 |
Ti | 2.00 | 2.19 | 0.91 | 0.94 |
