The 3D geometry of a hydrogen absorbing metal grain (Pd) is mimicked by membrane made the with identical properties, which sealed on one side semi-impermeable surface (Cu). loss through negligible, i.e., uptake measurement that bulk material (Sieverts measurement), but desorbs sufficient to be detected mass spectrometer. With this, two independent spatial and temporal kinetic properties are def...

Density functional theory has been used to investigate the structures, bonding and properties of a family of hydride rich late transition metal clusters of the type [Rh(6)(PH(3))(6)H(12)](x) (x = 0, +1, +2, +3 or +4), [Rh(6)(PH(3))(6)H(16)](x) (x = +1 or +2) and [Rh(6)(PH(3))(6)H(14)](x) (x = 0, +1 or +2). The positions of the hydrogen atoms around the pseudo-octahedral Rh(6) core in the optimi...

Practical hydrogen storage for mobile applications requires materials that exhibit high hydrogen densities, low decomposition temperatures, and fast kinetics for absorption and desorption. Unfortunately, no reversible materials are currently known that possess all of these attributes. Here we present an overview of our recent efforts aimed at developing a first-principles computational approach...

The goal of finding efficient and safe hydrogen storage material motivated researchers to develop several materials fulfil the demand U.S. Department Energy (DOE). In past few years, metal hydrides, complex hydrides such as borohydrides alanates, have been researched found due their high gravimetric volumetric density. However, development these is still limited by thermodynamic stability slugg...

Complex aluminum hydrides with high hydrogen capacity are among the most promising solid-state storage materials. The present study determines thermal stability, dissociation energy, and electronic structures of alkali metal hydrides, MAlH4 (M = Li, Na, K, Cs), using first-principles density functional theory calculations in an attempt to gain insight into dehydrogenation mechanism these hydrid...