Nanomaterials have attracted great interest in recent years due to their unique surface
properties. The high surface to volume ratio of these materials has significant implications …

In the current study, the density functional theory calculations (DFT) were employed to
determine the hydrogen storage properties of some nanoclusters including C 24, B 12 N 12 …

Adsorption of eight numbers of H 2,(H 2) n where n= 1, 2, 4, 6, 8, 12, 18, 24, adsorbed on the
C 24 N 24 nanocage (CNNC) surface was investigated using three different DFT methods …

In this work, Ti deposited C 20, Si 20, and KSi 20 as hydrogen storage materials have been
studied utilizing the DFT (B3LYP and M06-2X)/6-311 g (d, p). The encapsulated K atom in …

In this work, we designed and addressed the hydrogen storage capacities of Li and Sc
doped novel C8N8 cages using dispersion corrected density functional theory (DFT‐D3) …

Density functional theory (DFT) calculations have been performed to study the adsorption of
hydrogen on the surface of pristine and nickel decorated Al 12 N 12 and Al 12 P 12 nano …

Searching advanced materials with high capacity and efficient reversibility for hydrogen
storage is a key issue for the development of hydrogen energy. In this work, we studied …

The hydrogen storage behavior of alkali and alkaline-earth metal (AM= Li, Na, K, Mg, Ca)
atoms decorated C 24 fullerene was investigated by using density functional theory (DFT) …

Using first principles density functional theory simulations, we have observed that the
scandium decorated C 24 fullerene can adsorb up to six hydrogen molecules with an …

This work reports the reversible hydrogen storage capacities of Li and Na decorated C 20
fullerene using dispersion corrected density functional theory calculation. The alkali metal …