This critical review covers the application of computer simulations, including quantum
calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular …

The issue of the sustainability of energy supply has attracted worldwide concern given the
rapid depletion of fossil energy sources amid increasingly worsening environmental …

In the present study, we report a simple and reproducible method to improve the sensing
performance of a graphene gas sensor using ozone treatment and demonstrate it with …

Interaction between hydrogen molecules and bare as well as functionalized single-wall
carbon nanotubes (SWNT) is investigated using first-principles plane wave method. It is …

Although still poorly understood, the chemistry that occurs on the surfaces of interstellar dust
particles profoundly affects the growth of molecules in the interstellar medium. An important …

Density-functional theory is used to investigate hydrogen physisorption on a graphene layer
and on single wall carbon nanotubes. Both external and internal adsorption sites of (9, 0) …

The hydrogen storage capacities of palladium-and vanadium-doped carbon nanotubes
(CNTs) at room temperature were investigated using the Sieverts apparatus. The storage …

Hydrogen fuel is considered as a most promising alternative energy source for vehicles and
portable electronics.[1] For this technology to be practical for automobiles, the US …

This work investigates hydrogen adsorption onto various graphene flakes such as coronene
and coronene-like as suitable models of graphene within the framework of the DFT-B3LYP …

The do** effects of B and N on atomic and molecular adsorption of hydrogen in single-
walled carbon nanotubes (SWNTs) were investigated through density functional theory …