Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO₂

Table 2

Calculated bond lengths, lattice variation, and defect formation energies.

	𝑑1 (Å)	𝑑2 (Å)	Δ𝑉/𝑉	Defect formation energies (eV)
Pure	1.990	1.926
B-doped	2.650	2.118	6.6%	7.08
C-doped	2.217	2.010	5.1%	5.94
N-doped	2.043	1.957	4.8%	5.04
Cl-doped	2.519	2.224	6.6%	3.43
F-doped	2.227	2.043	4.9%	−0.85