首页 | 本学科首页   官方微博 | 高级检索  
     检索      

TiO2混晶光催化性能的第一性原理研究
引用本文:易丹,薛卫东,蔡军,苏荣.TiO2混晶光催化性能的第一性原理研究[J].原子与分子物理学报,2011,28(1):167-170.
作者姓名:易丹  薛卫东  蔡军  苏荣
作者单位:电子科技大学微电子与固体电子学院,成都,610054
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TiO2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,与锐铁矿相和金红石相TiO2单晶进行对比分析.结果显示TiO2混晶的电子-空穴对分离率高于锐钛矿相TiO2、金红石相TiO2单晶,TiO2混晶中吸收峰明...

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

First-Principles Calculation on Photocatalytic Performance of Mixed Phase nano-TiO2
Yi Dan,Xue Weidong,Cai Jun and Surong.First-Principles Calculation on Photocatalytic Performance of Mixed Phase nano-TiO2[J].Journal of Atomic and Molecular Physics,2011,28(1):167-170.
Authors:Yi Dan  Xue Weidong  Cai Jun and Surong
Abstract: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.
Keywords:Key words  anatase    rutile    mixed phase nano- TiO2    first principle  photocatalytic performance
本文献已被 万方数据 等数据库收录!
点击此处可从《原子与分子物理学报》浏览原始摘要信息
点击此处可从《原子与分子物理学报》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号