Eform | Ti-rich | O-rich |
---|---|---|
Mn-doped | 7.00083 | –3.60248 |
S-doped | 3.96403 | 9.26558 |
Mn–S codoped | 9.99344 | 4.69175 |
Species | s | p | d | Total | charge [e] |
---|---|---|---|---|---|
Mn/TiO2:Mn | 0.30 | 0.32 | 5.44 | 6.06 | 0.94 |
S/TiO2:S | 1.80 | 4.54 | 0.00 | 6.34 | -0.34 |
Mn–S/ TiO2:Mn | 0.29 | 0.36 | 5.59 | 6.24 | 0.76 |
Mn–S/ TiO2:S | 1.82 | 4.35 | 0.00 | 6.17 | -0.17 |