(a) OPG structure; (b) and (c) top view and side view of two Li-OPG structures.
(a) PDOS of one H2 molecule adsorbed Flat-Li system; (b) PDOS of one H2 molecule adsorbed Erect-Li system.
(a) Side view of Flat-Li structure adsorbing five H2 molecules; (b) side view of Erect-Li structure adsorbing five H2 molecules.
Decorated OPG structures with two Li atoms, (a)-(c) three configurations of Flat-Li and (d)-(j) six configurations of Erect-Li, the value is relative total energy ΔE.
(a)-(c) Three kinds of double-Li system and corresponding average H2 binding energies.
The distance between Li and O d Li-O, the Li binding energy E Mb, the charge of Li Q Li and the charge of O Q O of two Li-OPG structures.
The H2 binding energies E Hb and the distances between H2 and Li d H-Li of the 1st to 6th H2 molecule on two Li-FOPG structures.
Article metrics loading...
Full text loading...