Table 2

Impurity formation energies of 3d and 4d transition metal-doped TiO2 supercells under O-rich condition
Metal doping system

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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

Wang et al.

Wang et al. Nanoscale Research Letters 2014 9:46   doi:10.1186/1556-276X-9-46

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