The density functional theory is used to study the hydrogen storage abilities of alkali metal Li
(Na, K), alkaline-earth metal Mg (Ca), and transition metal Ti (Ti, Sc, Y) decorated B 28 …

The Globe's frightening pace of unfavourable environmental effects is a direct outcome of
the increasing dependency on fossil fuels, which depletes energy supplies and drives the …

The hydrogen adsorption properties of Tetrahedral Silsesquioxane Si 4 O 6 H 4 (TS) cages
doped with Be, Li, Sc and Ti atoms are studied in different spin state using density functional …

Using density functional theory we have investigated the feasibility of bare and Ni decorated
Al12N12 cages for hydrogen storage. In the bare Al12N12 cage, each Al atom is capable of …

The hydrogen storage capacities of π complex (Ti–η 2-(C 2 H 2)) and the corresponding
ethynyl metal hydrides (HCtriple bondC–TiH) complex were tested using second order …

Abstract Multiple Ti and Li atom doped carbon nanorings are considered for hydrogen
storage using density functional theory for the first time. There are five six membered carbon …

The demand for clean renewable energy is urgent in current. The hydrogen application is
difficult mainly due to the ratively low capacity in the storage medium. In this work, the …

Alkali, alkaline earth and transition metal doped B 6 H 6 complexes are considered for the
hydrogen storage. Density functional theory (DFT) and second order Møller–Plesset …

The adsorption of molecular hydrogen on few-layer graphene (FLG) structures is studied
using molecular dynamics simulations. The interaction between graphene and hydrogen …

The hydrogen storage capacities of synthesized Scandium–Acetylene systems (Sc–η 2–(C 2
H 2) and HCtriple bondC–ScH) are tested by using density functional theory (DFT) and the …