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Functionalization of two-dimensional 1T′-ReS2 with surface ligands for use as a photocatalyst in the hydrogen evolution reaction: a first-principles calculation study
†a
Jingguo
Hu
*a
Abstract
Density functional theory calculations were performed to tune the band edge positions of two-dimensional 1T′-ReS2 by functionalization with surface ligands. A shift in the band edge was caused by the intrinsic dipole of the ligand and the induced dipole at the ligand/ReS2 interface. The upward shift in the band edge was tuned over a large range by choosing suitable polar ligands, controlling the surface coverage by the ligand, functionalizing the ligand and building heterostructures. The C6H5CN/ReS2/MoS2 and C6H5CH2CN/ReS2/MoS2 van der Waals heterostructures are ideal candidates for use as photocatalysts in the splitting of water as a result of their strong absorption in the visible region, suitable band edge positions, reduced electron–hole recombination and good stability. Our findings show the potential for creating novel photocatalysts based on van der Waals heterostructures of ReS2.
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