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Progress in Chemistry 2012, Vol. 24 Issue (06): 957-963 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

Recent Theoretical Progress on Photochemical reactions at the Solid/Solution Interface

Li Yefei, Liu Zhipan   

  1. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, MOE Key Laboratory of Computational Physical Science, Fudan University, Shanghai 200433, China
  • Received: Revised: Online: Published:
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TiO2 nanoparticles have been widely utilized in photocatalysis, but the atomic level understanding on their working mechanism falls much short of expectations. In this short review, we briefly introduce the recent theoretical progress in photocatalysis carried out in our research group. Extensive density functional theory (DFT) calculations combined with the periodic continuum solvation model have been utilized to compute the electronic structure of extended surfaces, nanoparticles in aqueous solution and provide the reaction energetics for the key elementary reaction. It is demonstrated that the equilibrium shape of nanoparticle is sensitive to its size from 1 to 30 nm, and the sharp crystals possess much higher activity than the flat crystals in oxygen evolution of water splitting, which in combination lead to the morphology dependence of photocatalytic activity. Contents
1 Introduction
2 Methods
3 Electronic structure of TiO2 in aqueous surrounding
4 OER mechanism on extended surfaces
5 Electronic structure of anatase nanoparticle in aqueous surrounding
6 The thermodynamics relationship between particle size and shape
7 Photoactivity of nanoparticles
8 Outlook
Key words: photocatalysis, TiO2, Morphology

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