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O: Fachverband Oberflächenphysik
O 85: Poster Session - Supported Nanoclusters: Structure, Reactions, Catalysis
O 85.3: Poster
Mittwoch, 18. März 2020, 18:15–20:00, P2/EG
Photocatalytic properties of graphene-supported titania clusters calculated from first principles — •Sabuhi Badalov1, René Wilhelm2, and Wolf Gero Schmidt1 — 1Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33095 Paderborn — 2Institut für Organische Chemie, Technische Universität Clausthal, 38678 Clausthal-Zellerfeld
Among photocatalyst materials, titanium dioxide (TiO2; titania) draws considerable interest because of its excellent photoactivity, high oxidation potential, nontoxicity, earth abundancy, and long-standing physical and chemical stability.[1,2,3] However, its application is hampered by the lack of response to visible light and the fast recombination rate of electron-hole pairs.
In the present study, we use density-functional theory in order to explore the potential of graphene and graphene nano-flakes for photosensitizing titania clusters. It is found that the size of the graphene nano-flakes has a significant effect on the bandgap of the composite material. Besides, spatial separation of photoexcited electrons and holes is observed, which indicates prolonged lifetimes of the photoexcitation. This finding can be expected to improve the photocatalytic activity.
References
(1) M. Fujihira et.al., Nature 293, 206-208 (1981).
(2) E. Wahlstrom et.al., Science 303, 511-513 (2004).
(3) J. Schneider et.al., Chem. Rev. 114, 9919-9986 (2014).