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 |