To explore the correlation between the hydrogen concentration and electronic properties of
the lithium borohydrides (LiBH x), we apply the first-principles method to study the influence …

In this study, structural, mechanical, electronic, dynamic, thermodynamic and hydrogen
storage properties of MgX 3 H 8 (X= Sc, Ti, Zr) were investigated by means of density …

Lithium borohydride (LiBH4) has emerged as a promising hydrogen storage material due to
its exceptional theoretical hydrogen capacity (18.5 wt.%). However, its practical application …

Noble metal nanoparticles are attractive catalytic materials because of the excellent physical
and chemical properties. However, the structural stability and hydrogenation mechanism of …

The present work gives the structural, dehydriding and electronic characteristics of MgH 2
with Ti or/and S additives by first-principles density functional theory calculations. It is found …

A systematic study for the dehydrogenation of LiBH 4 modified with Bi and S/Se/Te was
performed by first-principles density functional theory calculations. It is found that Bi-for-Li …

First principles calculations have been carried out to study structural stability of the cubic (F
m 3‾ m), orthorhombic (Pnma) and tetragonal phases (I4/mmm and P4 2/mnm) of VH 2 in …

First-principles calculations have been performed on lithium borohydride LiBH 4 using the
ultrasoft pseudopotential method, which is a potential candidate for hydrogen-storage …

For further understanding of the various configurations of intermediate compounds in LiBH 4
dehydrogenation, we used a crystal structure search to propose a novel stable orthorhombic …

In order to cope with the energy crisis and global warming issues, researchers are rendering
their efforts and paying attention to analyzing and fabricating hydrogen storage devices …