Catalytic effect of Ti and Ni on dehydrogenation of AlH3: A first principles investigation

- Ni doped in bulk and on the surface of AlH3 are unfavourable comparing to Ti.
- Ti and Ni prefer to substitute for Al atom in both the bulk and surface doped systems.
- Ti improves the dissociation properties of AlH3 by weakening the interactions between Al and H atoms, but the catalytic effect is weaker if Ti substitutes for Al than its interstitial doping.