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tio2 基纳米材料第一性原理计算模拟的研究进展 - 材料工程
76 / 200 1
TiO
2
Development T rends in Firstprinciples Calculation Simulation
Study of T iO2based Nanomaterials
, ,
( , 4100 3)
ZHANG Xiangchao, YANG Huaming, TA O Qiufen
( Department of Inorganic M aterials, School of Resources Processing
and Bioengineering, Central South U niversity , Changsha 4100 3, China)
: T iO ,
2
TiO ,
2
,
: ; ; ; ;
: O641; T Q426 : A : 100143 1(200 )
Abstract: T he nature physicschemical property and the present experimental investigation of nanoti
tanium dioxide ( TiO2 ) w as briefly introduced. T he investigation progress of calculation simulation
about the microstructure, photocatalysis and modification of TiO2based nanomaterials using firstprin
ciples calculations based on density functional theory ( DFT ) had importantly discussed in detail. The
problem existed nowadays and the development trends in this field w ere pointed out.
2
Key words: titanium dioxide (T iO ) ; nanomaterial; firstprinciple; density functional theory; calcula
tion simulation
(T iO2 )
, T iO2 ,
[ 3]
,
20 60 ( Density Functional
, Theory, DFT) ( LDA )
[ 1, 2] [ 4, 5]
KohnSham ( KS) , DFT
1972 Fujishima H onda
, TiO2
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