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Adsorption of hydrogen atoms on graphene with TiO2 decoration
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10.1063/1.4802445
/content/aip/journal/jap/113/15/10.1063/1.4802445
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/15/10.1063/1.4802445

Figures

Image of FIG. 1.
FIG. 1.

(a) The initial structure of TiO2 cluster, (b) the graphene plane, and (c) and (d) the TiO2/graphene system.

Image of FIG. 2.
FIG. 2.

(a) The positions that H atoms adsorb on graphene (only the related atoms in the supercell are present) and (b) the relaxed configuration with the full coverage of H atoms in the TiO2/graphene supercell.

Image of FIG. 3.
FIG. 3.

PDOS of C, O, and Ti atoms (C1, O1, Ti1 shown in Fig. 1(d) ) in the graphene decorated with TiO2 cluster. Blue and red lines are the PDOS of the corresponding atoms in free graphene and TiO2 adsorbed graphene. The Fermi level is set as zero.

Image of FIG. 4.
FIG. 4.

Side (a) and top (b) views of the isosurface (0.001 e/Å3) of the charge density difference of TiO2-decorated graphene. The yellow and green colors indicate charge accumulation and depletion, respectively.

Tables

Generic image for table
Table I.

The binding energies Eb (eV) of the first H atom adsorbed at different sites on TiO2-decorataed graphene, and the binding energies of H atoms with different number (n) of adsorbed H atoms.

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/content/aip/journal/jap/113/15/10.1063/1.4802445
2013-04-18
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adsorption of hydrogen atoms on graphene with TiO2 decoration
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/15/10.1063/1.4802445
10.1063/1.4802445
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