Table 2. Formation Energy of the Oxygen Vacancy (E_f,vO, in eV) of N_s-Doped (TiO₂)₈₄ NP^a.

Ovac	N site	dN-Vo	Ef,vO	Ovac	N site	dN-Vo	Ef,vO
E-2	F-2	11.50	2.85	I-3-1	E-2	13.16	4.33
	F-3	9.00	2.76		F-2	7.59	3.76
	I-3-1	13.06	2.93		F-3	15.42	3.84
	I-3-2	8.26	2.71		I-3-2	9.46	3.73
					T-1	3.16	5.15
F-2	E-2	11.50	3.16	I-3-2	E-2	8.33	2.24
	F-3	9.33	2.75		F-2	6.73	1.86
	I-3-1	7.47	2.73		F-3	7.92	1.96
	I-3-2	6.75	2.50		I-3-1	9.39	1.90
					T-1	12.15	3.76
F-3	E-2	9.03	3.03	T-1	E-2	14.75	3.25
	F-2	9.24	2.72		F-2	9.12	2.68
	I-3-1	15.32	2.76		F-3	17.30	2.76
	I-3-2	7.84	2.49		I-3-1	3.03	1.81
					I-3-2	12.16	2.65

^aThe O_vac and N notation indicates the sites in the nanoparticle where the oxygen vacancy and the N doping locates, respectively. The d_N-Vo (in Å) corresponds to the distance between O_vac and N atom.