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| Mo substitution | No | Fe | Co | Ni |
|---|---|---|---|---|
| Adsorption energy on S edge (kJ mol−1) | −268.9 | −146.4 | −87.5 | −67.3 |
|
|
|
|
|
| Adsorption energy on Mo edge (kJ mol−1) | −43.9 | 7.0 | −48.8 | −32.9 |
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