Li adsorption on nitrogen-substituted graphyne for hydrogen storage

The adsorptions of hydrogen on Li-decorated nitrogen-substituted graphyne are investigated by density functional theory. The substitutional doping of nitrogen atoms can change the electronic structure of graphyne, which is beneficial to the adsorption of Li atoms. The results show that isolate Li atom is preferred to locate hollow site above the center of the acetylenic ring with binding energies more than 3.10 eV. A maximum of three hydrogen molecules can bind to Li atom decorated graphyne on one side. The average binding energy per H(2)molecule for Li-decorated nitrogen-substituted graphyne is higher than that of pure graphyne.

Automated summary

Nitrogen substitutional doping alters the electronic structure of graphyne, facilitating lithium adsorption which tends to occur at the hollow site above the center of the acetylenic ring. Up to three hydrogen molecules can bind to lithium-decorated graphyne on one side, with average binding energy per H(2) molecule higher than pure graphyne.