The nature of defects in fluorine-doped TiO2

被引:323
作者
Czoska, A. M. [1 ,2 ]
Livraghi, S. [1 ,2 ]
Chiesa, M. [1 ,2 ]
Giamello, E. [1 ,2 ]
Agnoli, S. [3 ]
Granozzi, G. [3 ]
Finazzi, E. [4 ]
Di Valentin, C. [4 ]
Pacchioni, G. [4 ]
机构
[1] Univ Torino, Dipartimento Chim IFM, I-10125 Turin, Italy
[2] Nanostruct Interfaces & Surfaces Ctr Excellence, NIS, I-10125 Turin, Italy
[3] Univ Padua, Dipartimento Sci Chim, Unita Ric, CNR INFM INSTM, I-35131 Padua, Italy
[4] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
关键词
D O I
10.1021/jp8004184
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Fluorine-doped titanium dioxide was prepared via sol-gel synthesis and subsequent calcination in air. The presence of fluorine in the lattice induces the formation of reduced Ti(3+) centers that localize the extra electron needed for charge compensation and are observed by electron paramagnetic resonance. Density functional theory calculations using hybrid functionals are in full agreement with such description. The extra electron is highly localized in a 3d orbital of titanium and lies a few tenths of an electron volt below the bottom of the conduction band. The preparation via sol-gel synthesis using aqueous solutions of fluorides also causes the formation of surface F(-) ions that substitute surface hydroxyl groups (OH(-)) without generating reduced centers.
引用
收藏
页码:8951 / 8956
页数:6
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