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1581553 
Journal Article 
Effects of Mn and N codoping on microstructure and performance of anatase TiO2 
Zhang Xue-Jun; Liu Qing-Ju; Deng Shu-Guang; Chen Juan; Gao Pan 
2011 
1 
Wuli Xuebao
ISSN: 1000-3290 
60 
8 
WOS:000294392400079 
The effects of Mn and N codoping on the crystal structure,
defect formation energy, electronic structure, optical property and redox ability of anatase TiO2
are investigated by first-principles calculations of plane-wave ultrasoft pseudopotential. The
calculation results show that the octahedral dipole moment of anatase TiO2 increases due to its
lattice distortion after Mn, N codoping, which is favorable for effective separation of
photogenerated electron-hole pairs. Some impurity bands appear in the band gap, which leads to
the red-shift of optical absorption edge and to the increase in coefficient of light absorption,
thereby facilitating the enhancement of the photocatalytic efficiency. If the impurity band is
not taken into account, the band edge redox potential of codoped TiO2 is only slightly changed
compared with that of pure TiO2. All of these results can explain the better photocatalytic
performances of Mn, N codoped anatase TiO2 under visible-light irradiation. 
anatase TiO2; first-principles; Mn and N codoping; photocatalytic performances