TiO_2混晶光催化性能的第一性原理研究  

First-Principles calculation on photocatalytic performance of mixed phase nano-TiO_2

作　　者：易丹[1] 薛卫东[1] 蔡军[1] 苏荣[1] 

机构地区：[1]电子科技大学微电子与固体电子学院,成都610054

出　　处：《原子与分子物理学报》2011年第1期167-170,共4页Journal of Atomic and Molecular Physics

基　　金：四川省应用基础项目(2008JY0104)

摘　　要：本文采用第一性原理平面波超软赝势方法,通过搭建混晶界面的方式计算并分析了TiO_2混晶的光催化性能.从光的吸收能力、光生电子-空穴对的分离效率以及载流子的转移效率三方面,与锐钛矿相和金红石相TiO_2单晶进行对比分析.结果显示TiO_2混晶的电子-空穴对分离率高于锐钛矿相TiO_2、金红石相TiO_2单晶,TiO_2混晶中吸收峰明显红移,表明TiO_2混晶的光催化性能好于锐钛矿相和金红石相TiO_2.Based on ultrasoft pseduopotentia plane wave method, the photocatalytic performance of Rutile/Anatase TiO2 mixed crystal was evaluated by first principle calculation. The photo adsorption capacity, the separation efficiency of photo-induced electron-hole pair and the transfer probability of charge carrier were all investigated. The results showed that the separation efficiency of electron-hole pair for mixed TiO2 was clearly higher than single phase TiO2 （ Rutile or Anatase）, and the red-shifting of adsorption peaks was observed notably, which confirmed that the photocatalytic performance of mixed crystal nano-TiO2 is superior to the single phase TiO2.

关 键 词：锐钛矿相TIO2 金红石相TiO2 TiO2混晶 第一性原理 光催化性能 

分 类 号：O472[理学—半导体物理]