Knowledge and foundational understanding of phenomena associated with the behavior of
materials at the nanoscale is one of the key scientific challenges toward a sustainable …

Hydrogen can play an important role in the development of a sustainable energy system.
However, storing hydrogen in a safe, efficient and economical manner remains a huge …

A wide variety of metal borohydrides, MBH4, have been discovered and characterized
during the past decade, revealing an extremely rich chemistry including fascinating …

Hydrogen has been widely considered as a clean energy carrier that bridges the energy
producers and energy consumers in an efficient and safe way for a sustainable society …

By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD)
simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated …

One of the limitations to the widespread use of hydrogen as an energy carrier is its storage
in a safe and compact form. Herein, recent developments in effective high‐capacity …

Widespread adoption of hydrogen as a vehicular fuel depends critically upon the ability to
store hydrogen on-board at high volumetric and gravimetric densities, as well as on the …

By employing the state-of-the-art density functional theory, we report the hydrogen storage
capability of yttrium decorated C 24 fullerene. Single Y atom attached on C 24 fullerene can …

We have investigated the hydrogen storage capabilities of scandium decorated holey
graphyne, a recently synthesized carbon allotrope, by applying density functional theory and …

As the world shifts toward renewable energy, the need for an effective energy carrier is
pressing. Hydrogen has often been touted as a universal clean energy vector and the fuel of …