Saturday, July 12, 2014

Fe doped TiO 2 –graphene nanostructures: synthesis, DFT modeling and photocatalysis

In this work, Fe-doped TiO 2 nanoparticles ranging from a 0.2 to 1 weight % were grown from the surface of graphene sheet templates containing –COOH functionalities using sol–gel chemistry in a green solvent, a mixture of water/ethanol. The assemblies were characterized by a variety of analytical techniques, with the coordination mechanism examined theoretically using the density functional theory (DFT). Scanning electron microscopy and transmission electron microscopy images showed excellent decoration of the Fe-doped TiO 2 nanoparticles on the surface of the graphene sheets >5 nm in diameter. The surface area and optical properties of the Fe-doped photocatalysts were measured by BET, UV and PL spectrometry and compared to non-graphene and pure TiO 2 analogs, showing a plateau at 0.6% Fe. Interactions between graphene and Fe-doped anatase TiO 2 were also studied theoretically using the Vienna ab initio Simulation Package based on...

Nasrin Farhangi, Serge Ayissi and Paul A Charpentier

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