青岛科技大学  English 
高洪涛
赞  

教师拼音名称:gaohongtao

手机版

访问量:

最后更新时间:..

First-Principles Study on the Surface Structure and Properties of Anatase {101} TiO2 Modified with La and Y

关键字:La; Y-Codoped; Anatase {101} TiO2; First-Principle Calculation; Electronic Structure; Optical Properties

摘要:First-principles calculations based on density functional theory (DFT) were performed to probe the effects of La and/or Y deposition on the electronic structure and optical properties of the anatase {101} TiO2. The adsorption energies, the band structures and the density of states were calculated to analyze the energetic properties and electronic structures of anatase {101} TiO2 modified with La and Y doped. It indicated that La, Y-codoped TiO2 photocatalysts have strong redox potential and its photocatalytic efficiency would be improved remarkably due to hybrid effect of impurity atom states overlap with O 2p and Ti 3d states and shallow donor energy levels secondary excitation. It would be important significance for understanding photocatalytic mechanism and further developing new photocatalysts based TiO2 that are activity under visible-light irradiation.

卷号:10

期号:6

是否译文:

崂山校区 - 山东省青岛市松岭路99号   
四方校区 - 山东省青岛市郑州路53号   
中德国际合作区(中德校区) - 山东省青岛市西海岸新区团结路3698号
高密校区 - 山东省高密市杏坛西街1号   
济南校区 - 山东省济南市文化东路80号©2015 青岛科技大学    
管理员邮箱:master@qust.edu.cn