Study the photocatalytic activity of TiO2-based materials using first principles calculations and molecular dynamics simulations

計畫名稱:Study the photocatalytic activity of TiO2-based materials using first principles calculations and molecular dynamics simulations

所屬單位:材料系

研究團隊:材料系二號館305室

計畫主持人:謝宗霖

資源需求:First Principles Calculations and Simulations Package: CASTEP and VASP

使用期間:2009/10~

研究主題:
Study the photocatalytic activity of TiO2-based materials using first principles calculations and molecular dynamics simulations

研究內容概述:
We intend to develop a detailed understanding of every fundamental aspect of the photocatalytic activity of the TiO2-based materials using the spin-polarized plane-wave pseudopotential method based on the density functional theory. This quantum mechanics based approach would allow us to calculate the electronic band structures and the optical absorption spectra of the photocatalysts, which can be compared with the experimental data to reasonably account for the phenomena observed in the experiments. Furthermore, based on the calculation results, we will be able to build up a physical model which can accurately predict and explain the effects of dopants and defects on the visible light activity of TiO2 catalysts. This would be very helpful in guiding the rational design of new materials and the fabrication of new photocatalysts for the water splitting reaction.

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