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

[Display omitted] •Boron substitution on a pristine γ-Graphyne results in forming a 2D structure.•Gravimetric capacity for H2 storage on 18Li—γ-B-Graphyne structure is 6.94 wt%.•Adsorption energies are in the range of 0.321–0.353 eV.•Adsorption energies suggest that H2 adsorption at ambient temperatures is possible.•Equilibrium pressure is in the range of 18–22 MPa for the 18Li—γ-B-Graphyne. This work reports theoretical calculations for hydrogen storage on γ-B-Graphyne structure using DFT. The pristine γ-Graphyne is a 2D structure, with 2 kinds of hexagonal rings. The boron substitution on a pristine γ-Graphyne is characterized by the formation of a 2D structure, the molecular structure of the boron substitution on a pristine γ-Graphyne is very close to γ-Graphyne structure. Boron substitution on γ-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 18Li—γ-B-Graphyne structure, the average binding energies, and adsorption energies for each H2 molecule are calculated, these values are between 0.321 and 0.353 eV, these values suggest that H2 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 18Li—γ-B-Graphyne.