Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO₂ with Oxygen Vacancies from GGA+U Calculations

Table 1

Formation energy and average Mulliken population of various defective models of N-doped TiO₂.

TiO2	Formation energy		Mulliken population (|𝑒|)
Model	Ti-rich	O-rich	Ti	O	N
Pure			1.470	−0.730
Ns	0.21	4.51	1.464	−0.737	−0.620
Ni	3.07	3.07	1.469	−0.728	−0.270
Ov	1.00	5.30	1.435	−0.744
NsOv	0.47	9.07	1.435	−0.741	−0.750
NiOv	4.18	8.48	1.419	−0.726	−0.180