Table 1 Calculated adsorption energy, charge transfer, and binding distance of the perfect surfaces
Surface | (1 0 1) perfect surface | (0 0 1) perfect surface | ||||||
---|---|---|---|---|---|---|---|---|
Structure | TiO2 (1 0 1) | SO2 | SOF2 | SO2F2 | TiO2 (0 0 1) | SO2 | SOF2 | SO2F2 |
E a (eV) | \ | −0.360 | −0.297 | −0.214 | \ | −1.660 | −1.170 | −0.690 |
Q (e) | \ | 0.097 | 0.051 | 0.010 | \ | −0.356 | −0.118 | 0.014 |
d (Å) | \ | 2.457 | 2.490 | 3.198 | \ | 1.724 | 2.075 | 2.961 |
E g (eV) | 1.951 | 1.788 | 1.932 | 1.936 | 1.613 | 1.488 | 1.565 | 1.602 |