In this work, the interactions between the Na neutral atom and Na+ ion and three
nanostructures such as sumanene (SM), corannulene (CN), and nanosheet were …

In this work, the possible apply of a hexa-cata-hexabenzocoronene HCor as anode material
was studied for Li-ion batteries (LIBs) using the B3LYP/6-31G* level. The planar structure of …

Although Li-ion batteries have different advantages, they suffer from short lifetime, high cost,
and safety problems. The wide availability, multivalent character, and nontoxicity of …

The Na-ion batteries as a low-cost alternative to the Li-ion batteries have attracted
considerable attention. The unique properties of bilayer graphene make it attractive for the …

By means of VDW-DF and M06-2X calculations we studied hydrogen storage on
biphenylene nanostructures. The biphenylene sheet adsorbs lithium significantly stronger …

This chapter describes the strong and weak interactions of beryllium to form covalent bonds
and beryllium bonds. We start from the challenging description of bonding in the beryllium …

In this paper, the work function of graphene doped by different metal adatoms and at
different concentrations is investigated. Density functional theory is used to maximize the …

The potential application of a hexa-peri-hexabenzocoronene (HBC) nanographene as an
anode material in the Mg-and Ca-ion batteries (MIBs and CIBs) was explored by means of …

A computational study of the adsorption and diffusion behavior of alkali and alkaline earth
metal atoms on a phosphorene monolayer is reported. Our calculations were performed …

The catalytic effect of calcium on nitric oxide (NO) heterogeneous adsorption with carbon
was investigated through a first-principles calculation on pristine and calcium decorated …