Surface Photocatalytic Research of Fe -doped TiO2 (001) Based On the First-principles

International Conference on Manufacturing Technology, Materials and Chemical Engineering

机械制造;材料科学;化学工业

Jia, Xiaowei^1 ; Wang, Min^1

College of Environment and Energy Engineering, Beijing University of Civil Engineering, Beijing

100032, China^1

关键词: Adsorption energies;    Benzene molecules;    Density of state;    Doping concentration;    First principles;    Photo-catalytic;    Substitution doping;    TiO2 nano-particles;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/392/3/032040/pdf
DOI  :  10.1088/1757-899X/392/3/032040

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

In this paper, the first-principles based on density functional theory was used to study the Fe/TiO2(001) band gap width and adsorption energy of C6H6 molecules at different positions on the surface of the molecule with different doping methods and different Fe content. Calculation of the band structure and density of states of Fe-doped TiO2 nanoparticles shows that, the surface gap doping is more favorable than the substitution doping to reduce the band gap of TiO2, and when the doping concentration is 6.122%, the maximum reduction of the band gap width is 59.3% higher than that of pure TiO2. According to the comparement of adsorption energy, it works out that the benzene molecule is mainly about horizontal adsorption on the surface of TiO2(001). Within the scope of the study, with the increase of Fe doping concentration, The adsorption energy does not decrease as the band gap, when the Fe atoms doping concentration is 4.167%, the maximum increase of adsorption energy is 63.2%.