Table 2 Calculated adsorption energy, charge transfer, and binding distance of (1 0 1) defect surface
Surface | (1 0 1) defect surface | |||||
---|---|---|---|---|---|---|
Structure | TiO2 (1 0 1) | SO2 (b) | SOF2 (c) | SOF2 (d) | SO2F2 (e) | SO2F2 (f) |
E a (eV) | \ | −2.150 | −2.095 | −3.037 | −4.356 | −4.686 |
Q (e) | \ | −0.699 | −0.183 | −0.734 | −0.978 | −0.877 |
d (Å) | \ | 1.976 | 1.790 | 1.670 | 1.869 | 1.794 |
E g (eV) | 1.888 | 1.524 | 1.250 | 1.283 | 1.932 | 1.935 |