Abstract：The nature physics-chemical property and the present experimental investigation of nano-titanium dioxide(TiO2)was briefly introduced.The investigation progress of calculation simulation about the microstructure,photocatalysis and modification of TiO2-based nanomaterials using first-principles calculations based on density functional theory(DFT)had importantly discussed in detail.The problem existed nowadays and the development trends in this field were pointed out.
张向超, 杨华明, 陶秋芬. TiO2基纳米材料第一性原理计算模拟的研究进展[J]. 材料工程, 2008, 0(1): 76-80.
ZHANG Xiang-chao, YANG Hua-ming, TAO Qiu-fen. Development Trends in First-principles Calculation Simulation Study of TiO2-based Nanomaterials. Journal of Materials Engineering, 2008, 0(1): 76-80.
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