Abstract
Structural, electronic, and chemical properties of graphene supported on hematite (α-Fe2O3) (0001) surfaces are investigated, employing density functional theory calculations. Apart from pristine surface–graphene systems, also the interaction with various technologically relevant adsorbates is addressed. Both ferryl-terminated (SO) and single iron-terminated (SFe) surfaces of α-Fe2O3 are considered. While the graphene sheet is nearly unaltered when in contact with SFe, a sizable amount of graphene-to-surface charge transfer is found in the case of SO. This charge transfer leads to rather strong binding and is accompanied by a remarkable shift of the Fermi energy away from the Dirac point in graphene. In a second step, hydrogen atoms and hydroxyl groups are introduced as adsorbants. A strong site-selectivity behavior for the adsorption is found in SO-supported graphene (G/SO), where the presence of adsorbates can lead to the formation of covalent surface–graphene bonds. This is not the case for SFe-support...
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