计算体系

吸附结构

HOMO/eV

LUMO/eV

|HOMO-LUMO|/eV

TiO₂

/

−7.3470

−5.9320

1.4150

N-TiO₂

/

−7.3561

−6.9471

0.0409

H₂S

−S

−6.4571

−6.1571

0.3000

−H

−5.4757

−4.9566

0.5191

−2个S

−7.4896

−7.2387

0.2509