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First-Principles Study of La Doping Effects on the Electronic Structures and Photocatalytic Properties of Anatase TiO2
Ping Huang,Bo Shang*,Ling-jie Li,Jing-lei Lei
Author NameAffiliationE-mail
Ping Huang School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China  
Bo Shang* School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China bshang@cqu.edu.cn 
Ling-jie Li School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China  
Jing-lei Lei School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China  
Abstract:
The effects of doping concentration, position and oxygen vacancy defect on the stability, electronic and optical properties of La-doped anatase TiO2 have been investigated based on DFT+U method. The calculations indicated that the doping concentration and sites of La affected the stability and band gap of La-doped TiO2 significantly due to the lattice distortion, which obey the ionic Pauling’s rules and crystal field theories; moreover, the simulated adsorption spectrum shows an obviously increase in the photocatalysis properties, which are in good agreement with recently experimental measurements. The oxygen vacancy defect will enhance the structural stability and the adsorption of visible light in La-doped TiO2 system, which is important in photocatalytic application.
Key words:  Density functional theory, La doping, Anatase TiO2, Oxygen vacancy
FundProject:
镧掺杂对锐钛矿TiO2电子结构与光催化活性影响的第一性原理研究
黄萍,商波*,李凌杰,雷惊雷
摘要:
基于DFT+U方法,对镧掺杂锐钛矿TiO2及其氧空缺的稳定性以及对电子结构、光催化性质的性质进行了第一性原理研究.计算结果表明掺杂浓度和位置对结构稳定性的影响机制符合鲍林规则;结合晶体场理论和结构形变以及态密度的分析发现镧掺杂对带隙的调制不是通过掺杂带的引入,而是由结构形变决定.吸收光谱的模拟结果显示通过镧掺杂会提高可见光的吸收效率,和实验结果吻合.对氧空缺的后续研究表明氧空缺的存在会增强镧掺杂锐钛矿TiO2的稳定性,提高其光催化活性.
关键词:  密度泛函理论,镧掺杂,锐钛矿TiO2,氧空缺,光催化
DOI:10.1063/1674-0068/28/cjcp1503038
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