Hydrogen fuel is considered as a most promising alternative energy source for vehicles and portable electronics. For this technology to be practical for automobiles, the U.S. Department of Energy has established a design target of 6.0 wt% reversible hydrogen storage by 2010, but current materials fall far short of this goal. Consequently, many studies are devoted to metal hydride and carbon-bas...

In this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (SWCNT) in a square arrays. To this aim, we have employed equilibrium molecular dynamics (MD) simulation. Our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

Using an optimized KOH activation procedure we prepared highly porous graphene scaffold materials with SSA values up to 3400 m(2) g(-1) and a pore volume up to 2.2 cm(3) g(-1), which are among the highest for carbon materials. Hydrogen uptake of activated graphene samples was evaluated in a broad temperature interval (77-296 K). After additional activation by hydrogen annealing the maximal exce...

in this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (c24h12) and its si substituted forms, c24h12, c24-nsinh12 (n= 4-24), have been investigated at 298 k and 0.1 mpa (standard situation) using (n,v,t) monte carlo simulation by lennard-jones (lj) 12-6 potential. the results show that the increase of number of silicon substitution doesn’t have any eff...

A feasible solution to the problem of urban pollution is hydrogen propelled zero-emission vehicles. The US Department of Energy (DoE) has set the target of 6.5 wt% of H2 storage capacity and a volumetric energy density of 1.5 kWh/L at an operating temperature and pressure conditions of 50C and 2.5 bar respectively by 2010.[1] The storage media being studied until now have not been able to succe...

Metal hydrides (MHx) provide a promising solution for the requirement to store large amounts of hydrogen in a future hydrogen-based energy system. This requires the design of alloys which allow for a very high H/M ratio. Transition metal hydrides typically have a maximum H/M ratio of 2 and higher ratios can only be obtained in alloys based on rare-earth elements. In this study we demonstrate, f...

In this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (C24H12) and its Si substituted forms, C24H12, C24-nSinH12 (n= 4-24), have been investigated at 298 K and 0.1 MPa (standard situation) using (N,V,T) Monte Carlo simulation by Lennard-Jones (LJ) 12-6 potential. The results show that the increase of number of silicon substitution doesn’t have any eff...

We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. CLi4 and OLi2 bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and 0.13 eV, leading to gravimetric densities of 37.8 and 40.3 weight % H. Bonding between Li and C or O is strongly polar and H2 molecules attach to the partially charged Li...

We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. CLi4 and OLi2 bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and 0.13 eV, leading to gravimetric densities of 37.8 and 40.3 weight % H. Bonding between Li and C or O is strongly polar and H2 molecules attach to the partially charged Li...

An in situ thermal desorption study of solvated aluminum hydride (alane) by transmission electron microscopy and selected area diffraction has permitted characterisation of the structural and morphological changes during desorption of solvent and hydrogen in real-time; this powerful technique for studying hydrogen storage materials complements several others already employed.