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 …

This critical review covers the application of computer simulations, including quantum
calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular …

A multiscale theoretical approach was used to investigate hydrogen storage in a novel three-
dimensional carbon nanostructure. This novel nanoporous material has by design tunable …

Over the last several years, a significant share of the scientific community has focused its
attention on the hydrogen storage problem. Since 1997, when carbon nanotubes appeared …

A combination of quantum and classical calculations have been performed in order to
investigate hydrogen storage in metal− organic frameworks (MOFs) modified by lithium …

Metal-organic frameworks (MOFs) are promising adsorbents for hydrogen storage. Density
functional theory and second-order Møller− Plesset perturbation theory (MP2) are used to …

Hydrogen storage properties have been studied on newly designed three-dimensional
covalent− organic framework (3D-COF). The design of these materials was based on the ctn …

On the basis of first-principles density functional calculations, we predict that Li-decorated
graphyne can serve as a promising candidate for hydrogen storage, with a largest storage …

The limited resources of fossil fuels will soon require a change to renewable energies. The
ideal energy carrier for mobile applications is hydrogen, but the problem of an adequate and …

Postsynthetic modification is presented as a means to tune the hydrogen adsorption
properties of a series of metal–organic frameworks (MOFs). IRMOF‐3 (isoreticular metal …