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Lithium-decorated oxidized porous graphene for hydrogen storage by first principles study
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10.1063/1.4770482
/content/aip/journal/jap/112/12/10.1063/1.4770482
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/12/10.1063/1.4770482

Figures

Image of FIG. 1.
FIG. 1.

(a) OPG structure; (b) and (c) top view and side view of two Li-OPG structures.

Image of FIG. 2.
FIG. 2.

(a) PDOS of one H2 molecule adsorbed Flat-Li system; (b) PDOS of one H2 molecule adsorbed Erect-Li system.

Image of FIG. 3.
FIG. 3.

(a) Side view of Flat-Li structure adsorbing five H2 molecules; (b) side view of Erect-Li structure adsorbing five H2 molecules.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

(a)-(c) Three kinds of double-Li system and corresponding average H2 binding energies.

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

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.

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/content/aip/journal/jap/112/12/10.1063/1.4770482
2012-12-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Lithium-decorated oxidized porous graphene for hydrogen storage by first principles study
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/12/10.1063/1.4770482
10.1063/1.4770482
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