New materials capable of storing hydrogen at high gravimetric and volumetric densities are required if hydrogen is to be widely employed as a clean alternative to hydrocarbon fuels in cars and other mobile applications. With exceptionally high surface areas and chemically-tunable structures, microporous metal–organic frameworks have recently emerged as some of the most promising candidate mater...

Rechargeable proton-exchange membrane batteries that employ organic chemical hydrides as hydrogen-storage media have the potential to serve as next-generation power sources; however, significant challenges remain regarding the improvement of the reversible hydrogen-storage capacity. Here, we address this challenge through the use of metal-ion redox couples as energy carriers for battery operati...

We investigate the potential for hydrogen storage of a new class of nanomaterials, metal-diboride nanotubes. These materials have the merits of a high density of binding sites on the tubular surfaces without the adverse effects of metal clustering. Using the TiB2 (8,0) and (5,5) nanotubes as prototype examples, we show through first-principles calculations that each Ti atom can host two intact ...

• Use prototype electrostatic ground states (PEGS) [1] and multi-gas canonical linear programming (MGCLP) [2] tools to screen for stable hypersalts of Si-based borohydrides of the type (A/AE)xSiy(BH4)z, in which A and AE are light alkali and alkaline earth metals, respectively. Identify candidates that provide finitetemperature enthalpies within 27 ± 10 kJ/mol-H2. The new Si-BHs are expected to...

Among the carbon allotropes, carbyne chains appear outstandingly accessible for sorption and very light. Hydrogen adsorption on calcium-decorated carbyne chain was studied using ab initio density functional calculations. The estimation of surface area of carbyne gives the value four times larger than that of graphene, which makes carbyne attractive as a storage scaffold medium. Furthermore, cal...

A number of hydrogen-rich van der Waals compounds have recently been discovered and hold promise for improving hydrogen storage technology, but the structure and nature of the intermolecular interactions in many of these materials is unknown. We have determined the previously unknown structure of CH4(H2)4 using a novel combined theoretical and experimental approach. This material contains the l...

Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic propertie...

The poor performance of hydrogen storage materials continues to hinder development of fuel cell-powered automobiles. Nanoscale carbons, in particular (activated carbon, exfoliated graphite, fullerenes, nanotubes, nanofibers, and nanohorns), have not fulfilled their initial promise. Here we show that carbon materials can be rationally designed for H2 storage. Carbide-derived carbons (CDC), a lar...

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...

Hydrogen gas is generated by the electrolysis of liquid ammonia which has high hydrogen capacity of 17.8 mass%. The metal amides are used as supporting electrolytes to dissolve the amide ion in liquid ammonia. The results presented here indicate that liquid ammonia is promising as an energy medium for hydrogen storage and generation.