Nanoporous adsorbents are a diverse category of solid-state materials that hold
considerable promise for vehicular hydrogen storage. Although impressive storage …

Carbon materials, such as graphene nanoflakes, carbon nanotubes, and fullerenes, can be
used for hydrogen storage. Alkali do** of these materials generally increases their H2 …

Functionalizing carbon-based materials with metal atoms has been proposed as an effective
method to enhance the adsorption of hydrogen molecules on these substrates, thereby …

Carbon materials such as graphene, carbon nanotubes, fullerene, and graphene nanoflakes
(GNFs) are used for hydrogen storage. The do** of alkali metals to these materials …

Storing a targeted amount of hydrogen is one of the most challenging tasks. Several porous
materials are being tested for the physisorption of hydrogen. We perform, NPT-Gibbs …

The hydrogen storage capacity of Titanium-doped single-walled carbon nanotubes
(SWCNT) containing the Stone-Wales 5, 8 defects was studied using molecular dynamics …

Carbon materials such as graphene nanoflakes (GRs), carbon nanotubes, and fullerene can
be widely used for hydrogen storage. In general, metal do** of these materials leads to an …

Interactions of atomic cations with molecular hydrogen are of interest for a wide range of
applications in hydrogen technologies. These interactions are fairly strong despite being …

The nuclear quantum effects on the zero-point energy (ZPE), influencing adsorption of H 2
and isotopologues on metal ions, are examined using normal mode analysis of ab initio …

Quantum thermodynamic parameters can be determined using path integral Monte Carlo
(PIMC) simulations. These simulations, however, become computationally demanding as …