▎ 摘　　要

In this paper, the hydrogen storage performance of Sc (Ti, Li)-modified psi-graphene (psi-g) is investigated by density functional theory (DFT). Sc and Ti can be stably adsorbed on psi-g with the binding energies of 4.78 eV and 4.83 eV, respectively. Li atoms can also be stably absorbed on B-doped psi-g with the binding energy of 2.51 eV. In addition, Sc and Ti atoms attached on psi-g can adsorb up to ten and eight hydrogen molecules, and the hydrogen gravimetric storage capacity reaches 7.93 wt.% and 6.20 wt.%, respectively. Li atoms attached on B-doped psi-g can adsorb up to eight hydrogen molecules with the hydrogen gravimetric storage capacity 9.32 wt.%, all meeting DOE standards. On the whole, Bader charge analysis shows that the charge is transferred from C atoms to H atoms, which is more conducive to hydrogen adsorption. All the researches prove that the Sc, Ti-decorated psi-g and Li-decorated B-doped psi-g are potential hydrogen storage materials.