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 this work, using density functional theory, we investigate the adsorption process of toxic
metal ions (Hg 2+, Cd 2+, and Pb 2+) on graphene nanoflakes (GNF) comprised of various …

Graphene has recently found applications in a wide range of fields. Density functional
calculations show that halide ions can be adsorbed on pristine graphene, but only F− has an …

Density functional theory (DFT) calculations were employed to investigate the adsorption
and diffusion mechanisms of sodium on graphene nanoribbons (GNR). The calculated …

Success in single molecule detection using graphene and graphene oxide has opened up
numerous opportunities for other 2D carbon‐based substrates to be used for applications in …

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 …

Lithium adsorption on two dimensional graphene and armchair graphene nanoribbons is
studied using advanced density functional theory calculations. The relative stability of …

Graphene-based nanomaterials have attracted great attention for energy storage application
in supercapacitors and batteries, along with challenges and perspectives in the exciting …

Using density functional theory calculations, we have investigated the adsorption of Na on
pristine and N-substituted defective graphene sheets (graphitic, pyridinic, and pyrrolic …

Graphene has numerous extraordinary properties and applications, ranging from water
purification to energy storage. Previous studies identified that defect‐free graphene …