Table 3 Calculated adsorption energy, charge transfer, and binding distance of the (0 0 1) defect surface

Structure

TiO₂ (0 0 1)

SO₂ (b)

SOF₂ (c)

SOF₂ (d)

SO₂F₂ (e)

SO₂F₂ (f)

E _a (eV)

\

−3.205

−3.095

−4.810

−4.807

−4.786

Q (e)

\

−0.603

−0.701

−0.996

−0.978

−0.929

d (Å)

\

1.925

1.830

1.777

1.886

1.776

E _g (eV)

1.385

1.263

1.469

1.204

1.562

1.499