Li-decorated double vacancy graphene for hydrogen storage application: A first principles study

Hydrogen adsorption and storage on Palladium – functionalized graphene with NH-dopant: A first principles calculation

“…After optimization of H 2 adsorbed on pristine graphene we found that the most favourable orientation for an H 2 molecule on graphene was the perpendicular one with an energy adsorption of 0.111eV, an adsorption distance, (the distance between H atom and the nearest carbon atom) of 2.538Å and an H-H bond length of 0.769Å.This H-H bond length which is very close to the free H 2 molecule bond length (H-H=0.766Å). This means that H 2 adsorption undergoes a weak interaction with pristine graphene which is in good agreement with what is reported in reference[73,74].The aim of our calculations was to determine the stoichiometry, binding energies, and the structure of Kubas-type complexes formed from binding multiple H 2 molecules to single and doubled sided Pd-functionalized graphene. The calculations were carried out in two steps:first, H 2 interactions with a single-sided sheet of Pd -functionalized graphene, and secondly H 2 interactions with a doubled-sided Pd-functionalized 3x3 graphene supercell.In this part, we reported on the adsorption of H 2 molecules on single-sided Pd-functionalized 3x3 graphene.…”

“…Single [73],which means that the presence of the nitrene radical enhanced the binding of Pd atoms on graphene and prevented their migration. This result is promising for achieving reversible adsorption /desorption of hydrogen in this system.…”

Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study

“…Among them, Li adsorption is especially attractive, because of its light weight with which a high gravimetric storage capacity could be easily achieved. Note also that Li-adsorbed carbon materials have been shown to possess relatively high gravimetric storage capacities with enhanced H 2 adsorption binding energies [9][10][11][12][13][14], through a charge-transfer induced polarization mechanism [2,[15][16][17].…”

Hydrogen adsorption on pristine, defected, and 3d-block transition metal-doped penta-graphene

“…Therefore, the use of graphene for hydrogen storage has a lot of potential in meeting the high gravimetric and volumetric density standards set by the DOE. Simple graphene-based structures show weak hydrogen molecule (H 2 ) binding energy [16] but techniques such as charging [14], controlled corrugation [17], layering [18,19], cointercalation [20], and metal doping [8,21,22] and decorating [23,24] have shown to improve its H 2 binding energy and storage capacity.…”