Transition-metal (TM) boride and carboride nanostructures are studied as model organometallic materials for hydrogen storage. The dispersed TM atoms function as H2 sorption centers on the surface of the boron or carbon-boron substrate. The flexibility offered in the variety of possible structures permits the study of the effect of the TM-TM distance on the storage capacity. When the TMs are too...

Aluminum hydride or alane AlH3 is a very important and fascinating material that has recently attracted attention for its potential for different purposes [1, 2]: (i) as an energetic component in rocket propellants, (ii) as a reducing agent in alkali batteries and (iii) as a possible hydrogen source for low temperature fuel cells. For hydrogen storage, this material will be an excellent candida...

Hydrogen storage in the three-dimensional carbon foams is analyzed using classical grand canonical Monte Carlo simulations. The calculated storage capacities of the foams meet the material-based DOE targets and are comparable to the capacities of a bundle of wellseparated similar diameter open nanotubes. The pore sizes in the foams are optimized for the best hydrogen uptake. The capacity depend...

Carbon nanotubes have been proposed as promising hydrogen storage materials for the automotive industry. By theoretical analyses and total-energy density functional theory calculations, we show that contribution from physisorption in nanotubes, though significant at liquid nitrogen temperature, should be negligible at room temperature; contribution from chemisorption has a theoretical upper lim...

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...

We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than ...