Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2

Remarkable enhancement in dehydrogenation properties of Mg(BH4)2 modified by the synergetic effect of fluorographite and LiBH4

The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations. Ni and Y dopants prefer to occupy the Mg3 and Mg2 positions due to the minimal total electronic energy. The formation enthalpy was used to evaluate the stability of the doped MgH2 systems. Most Ni and Y co-doped MgH2 systems are more stable than Ni single-doping. In particular, the case of x = 20% (Mg8Ni8Y2H36) exhibits the highest stability. During the dehydrogenation process, the Ni and Y co-doped MgH2 system possesses promising dehydrogenation properties compared with pure Ni doping, which can be attributed to the relatively lower hydrogen desorption enthalpies. The electronic structures show that hybridization of the dopants with Mg and H atoms can strongly weaken the Mg–H interactions, which effectively improve the dehydrogenation properties of the Ni and Y co-doped MgH2 system.

First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH2

Dehydrogenation properties of LiBH 4 modified by Mg from first-principles calculations

Improvement in dehydrogenation performance of Mg(BH4)2·2NH3 doped with transition metal: First-principles investigation

Influence of transition metals Fe, Ni, and Nb on dehydrogenation characteristics of Mg(BH4)2: Electronic structure mechanisms

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Influence of transition metals Fe, Ni, and Nb on dehydrogenation characteristics of Mg(BH4)2: Electronic structure mechanisms