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| Mo substitution | No | Fe | Co | Ni |
|---|---|---|---|---|
| S edge | ||||
| CUS formation energy (kJ mol−1) | 223.7 | 179.1 | 160.6 | 47.4 |
| Edge |
|
|
|
|
| Edge with CUS |
|
|
|
|
| Mo edge | ||||
| CUS formation energy (kJ mol−1) | 80.8 | 42.2 | 41.8 | −66.3 |
| Edge |
|
|
|
|
| Edge with CUS |
|
|
|
|
