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 |