计算体系

吸附结构

HOMO/Ha

LUMO/Ha

|HOMO-LUMO|/(eV)

TiO₂

/

−0.2859

−0.2180

1.8476541

N-TiO₂

/

−0.2831

−0.2816

0.0408171

SOF₂

−S

−0.2162

−0.2139

0.0625862

−O

−0.2160

−0.2137

0.0625858

−F

−0.2730

−0.2095

1.7279239