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