光催化
锐钛矿
材料科学
密度泛函理论
带隙
电子结构
电子能带结构
钼
氟
催化作用
氮气
碳纤维
Atom(片上系统)
计算化学
光电子学
凝聚态物理
物理
化学
复合材料
有机化学
复合数
计算机科学
冶金
嵌入式系统
出处
期刊:Chinese Physics
[Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences]
日期:2012-01-01
卷期号:61 (5): 053101-053101
被引量:5
标识
DOI:10.7498/aps.61.053101
摘要
The plane-wave ultrasoft pesudopotentials based on the density functional theory is used to study the formation energy, the electronic structure and the optical properties of molybdenum and different nonmetallic elements codoped anatase TiO2, where the nonmetallic elements are boron, carbon, nitrogen, oxygen and fluorine. Firstly, we calculate the total densities of states and the band structures of different kinds of codoping TiO2, and analyse the codoping modulation effect on band gap by using the energy band theory. Furthermore, we analyse the synergistic effects on stability and catalysis of TiO2 caused by codoping. And then the state of each atom's bond effect is obtained by analysing the total density map. Finally, we come to the conclusion that molybdenum-carbon codoping structure is superior to others on modulating the photocatalysis of TiO2 in visible light. Our theoretical research will be instructive and meaningful for photocatalysis area of TiO2 in the future.
科研通智能强力驱动
Strongly Powered by AbleSci AI