Using the state-of-the art Density Functional Theory simulations, here we report the
hydrogen storage capability in titanium decorated Ѱ-Graphene, an advanced 2D allotrope of …

There is enormous interest in the use of graphene-based materials for energy storage. This
article discusses the progress that has been accomplished in the development of chemical …

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 …

Ab initio first-principles calculations were carried out to investigate lithium-dispersed two-
dimensional carbon allotropes, viz. graphyne and graphdiyne, for their applications as …

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 …

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 …

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

Using the first-principles calculations, we explore the structural and novel electronic/optical
properties of the C 2 N nanosheet. To this goal, we systematically investigate the affect of …

Using first principles density functional theory simulations, we have observed that the
scandium decorated C 24 fullerene can adsorb up to six hydrogen molecules with an …

The lack of an obvious “band gap” is a formidable hurdle for making a nanotransistor from
graphene. Here, we use density functional calculations to demonstrate for the first time that …