The adsorption of hydrated heavy metals on graphene quantum dots is investigated using
the density functional theory. The considered heavy metals are Cd and Pb that are hexa …

The graphene-based materials along with the adsorption of alkali metal ions are suitable for
energy conversion and storage applications. Hence in the present work, we have …

In present study, we investigated the adsorption of some heavy metals atoms like silver,
copper, nickel and zinc with graphene and graphdiyne using density functional theory (DFT) …

We report a first-principles investigation of metal clusters (Ni 13, Cu 13 and Fe 13) adsorbed
on pristine and defective graphene quantum dots (QDs). It was observed that the presence …

In this paper, we use the density functional theory to study the adsorption of mercury on the
surface of intact, defective and doped graphene respectively. The results show that the …

Computational methods are used to show that graphene nanoribbons bind sodium (Na) and
calcium (Ca) more strongly than graphene sheets. The binding strength is further enhanced …

In the ever growing demand of future energy resources, hydrogen production reaction has
attracted much attention among the scientific community. In this work, we have investigated …

The promise of graphene and its derivatives as next generation sensors for real-time
detection of toxic heavy metals (HM) requires a clear understanding of behavior of these …

In the current study, we Investigated the adsorption properties of zinc (Zn) and lead (Pb)
atoms on the surface of carbonic and non-carbonic graphene using Density functional …

The binding of group 8B transition metals (TMs) on graphene sheet (GS) with hydrogen–
terminated edges and the adsorption of hydrogen molecules on the pristine and TM–doped …