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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

μ M m O n / eV

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

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