DFT study for hydrogen storage on.-Boron-Graphyne decorated with Li atoms

This work reports theoretical calculations for hydrogen storage on gamma-B-Graphyne structure using DFT. The pristine.-Graphyne is a 2D structure, with 2 kinds of hexagonal rings. The boron substitution on a pristine gamma-Graphyne is characterized by the formation of a 2D structure, the molecular structure of the boron substitution on a pristine.-Graphyne is very close to gamma-Graphyne structure. Boron substitution on gamma-Graphyne is developed to create an active site for metallic decorations. For hydrogen storage, the calculated gravimetric capacity is 6.94 wt %, this result reaches DOE gravimetric targets (6.5 wt%). To measure the hydrogen bonding on the gamma-raphyne structure, the average binding energies, and adsorption energies for each H-2 molecule are calculated, these values are between 0.321 and 0.353 eV, these values suggest that H-2 adsorption at ambient temperatures is possible. The calculations reveal that Li decoration improves the hydrogen storage conditions. Finally, employing adsorption isotherms calculations, the equilibrium pressure is determined for the gamma-Graphyne.

Automated summary

This work presents theoretical calculations for hydrogen storage on gamma-B-Graphyne structure using DFT. The boron substitution on gamma-Graphyne creates an active site for metallic decorations and improves the hydrogen storage conditions. The calculated results suggest that H-2 adsorption at ambient temperatures is possible, and the gravimetric capacity of the structure meets the DOE targets.