Synergistic effect of Ti and F co-doping on dehydrogenation properties of MgH2 from first-principles calculations

Strain tuned dehydrogenation thermodynamics of magnesium based hydride: A first principle study

“…For strain-free MgH 2 , our previous studies have indicated that it presents an insulating character with a wide energy gap of about 3.6 eV near Fermi level (E F ) [21]. The valence band is mainly dominated by H (s) orbital and the conduction band mainly originates from the contribution of Mg (3s) and Mg (2p) orbitals, which means a strong ionic bonding interactions between Mg and H. Additionally, a few Mg (3s) and Mg (2p) orbitals hybridize with H (s) orbital in the valence band, which contributes some covalent bonding interactions between Mg and H. Thus, the bonding characteristic in MgH 2 is a mixture of ionic and covalent bonding.…”

Catalytic Effect of Facile Synthesized TiH1.971 Nanoparticles on the Hydrogen Storage Properties of MgH2

“…So far, the solid hydrogen storage technology has become a research hotspot benefiting from its high safety and convenient transportation where hydrogen is stored by adopting physical method via intermolecular forces (metal-organic frameworks (MOFs) and carbon) or chemical method through chemical bonds (complex hydrides and metal hydrides) [6,7,8,9,10]. At present, MgH 2 shows vast potential to be used as a hydrogen storage material because of its abundant reserves, low cost, large volumetric (>100 kg/m 3 ), and gravimetric densities (> 7.6 wt %H 2 ) [11,12,13]. The Mg–H bond is very stable and difficult to break because of the thermodynamic stability of MgH 2 [14], leading to higher dehydrogenation temperature (300~400 °C) [15,16,17].…”

Improvement in hydrogen storage properties of MgH2catalyzed with BaTiO3additive

“…In order to improve the hydrogen storage properties of MgH 2 , many kinds of additives has been reported to be doped into MgH 2 , such as transitional elements (Ti, V, Nb et al) [6,7], transition metal oxides [8], borides [9], fluorides [10,11] and sulfides [12][13][14]. Barkhordarian et al [15] and Hanada et al [16] reported the remarkable improvement of hydrogen sorption kinetics by ball milling certain contents of Nb 2 O 5 and MgH 2 , and the studies of Ma et al [17,18] further certified that the Nb crystals distributed in the composites can work as the gateway to facilitate hydrogen transportation, and result in an improvement of the hydrogen storage properties of MgH 2 .…”