Average adsorption energies 〈Eads,H2〉 (eV) per H2 molecule for the first layer of H2-molecule adsorbed on monolayer TiS3, its few defected forms and Li and Na decorated TiS3.
| 〈Eads,H2〉 (eV) | |
|---|---|
| Pristine TiS3 | 0.09 |
| One S vacancy | 0.07 |
| Two S vacancies | 0.08 |
| Li decorated TiS3 | 0.13 |
| Na decorated TiS3 | 0.11 |