Table 2 Impurity formation energies of 3 d and 4 d transition metal-doped TiO 2 supercells under O-rich condition
From: First-principles study on transition metal-doped anatase TiO2
Metal doping system |
| μM/eV | Eform(M)/eV |
---|---|---|---|
V/TiO2 | -6,141.7221 | -1,985.7396 | 1.5761 |
Cr/TiO2 | -6,247.8894 | -2,472.8718 | -0.3744 |
Mn/TiO2 | -1,526.5251 | -658.4279 | 1.0589 |
Fe/TiO2 | -3,039.9476 | -868.9009 | 0.4044 |
Co/TiO2 | -1,478.3064 | -1,044.2578 | -1.3011 |
Ni/TiO2 | -1,789.8414 | -1,355.7928 | -0.671 |
Cu/TiO2 | -1,782.5169 | -1,348.4683 | 1.1586 |
Zn/TiO2 | -2,147.2478 | -1,713.1992 | 2.082 |
Y/TiO2 | 19,299.7106 | -3,426.724 | 1.2848 |
Zr/TiO2 | -2,160.6581 | -1,292.5609 | 0.294 |
Nb/TiO2 | -19,799.3096 | -5,292.2674 | 0.4089 |
Mo/TiO2 | -3,248.3724 | -1,946.2266 | 3.3946 |
Ag/TiO2 | -1,462.3681 | -1,028.3195 | 1.77 |