The rampant rise in world population, industrialization, and urbanization expedite the
contamination of water sources. The presence of the non-biodegradable character of heavy …

We present the first ab initio and molecular dynamics study of Na adsorption and diffusion
on ideal graphene that considers Na–Na interaction and dispersion forces. From density …

At the graphene–electrolyte interface, the polarizability of both the surface and the solution
plays a major role in defining the interfacial structure and dynamics of the ions. Current …

The electronic and transport properties of epitaxial graphene are dominated by the
interactions the material makes with its surroundings. Based on the transport properties of …

Layered carbon is a likely anode material for Na-ion batteries (NIBs). Graphitic carbon has a
low capacity of approximately 35 (mA h)/g due to the formation of NaC64. Using first …

Recently, elevated global emission of volatile organic compounds (VOCs) was associated to
the acceleration and increasing severity of climate change worldwide. In this work, we …

Substituted coronenes, a family of ion-π receptors whose ion-affinities can be explained
exclusively neither via ion-quadrupole nor induction/polarization mechanisms, are studied …

The interaction energies and optoelectronic properties, in the presence and absence of an
electric field, have been studied for the interaction of B12N12 with the toxic agents sarin (SF) …

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 …

A new phenomenon, ie the improvement of the adsorption energy and the diffusion of Li ion
in a phosphorene monolayer under the effect of perpendicular external electric field (EEF) …