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- Title
DFT + U predictions: structural stability, electronic and optical properties, oxidation activity of BiOCl photocatalysts with 3 d transition metals doping.
- Authors
Zhang, Xiaochao; Wei, Jiabing; Li, Rui; Zhang, Changming; Zhang, Hui; Han, Peide; Fan, Caimei
- Abstract
This paper described a comprehensive DFT + U investigation on the general trends in structural stability, electronic and optical absorption properties, photocatalytic activity of BiOCl doped with 3 d transition metals (TMs = Sc, V, Cr, Ti, Fe, Co, Ni, Cu, Zn). We find that it is rather difficult for Sc, V, Ti, Ni atoms to substitute Bi into BiOCl crystal lattice in experiments due to their positive formation energies, but the negative formation energies for Cr-, Mn-, Fe-, Co-, Ni-, Cu-, Zn-doped BiOCl systems exhibit the thermodynamic structure stability. Most of TMs doping could narrow the band gap of BiOCl and lead to the changes in conduction band minimum and valance band maximum as well as the formation of several impurity energy levels within the forbidden band of BiOCl, achieving the photoactivity improvement and simultaneously maintaining the stronger redox potential. With 3 d TMs doping, the optical absorption intensity of BiOCl around 350 nm increased and exhibited a redshift to the different extents, in good agreement with reported experimental data. Our theoretical calculations should provide meaningful guidance for the experimentalists to design and develop more thermodynamically stable and highly effective visible light response photocatalysts.
- Subjects
PHOTOCATALYSTS; STRUCTURAL stability; DENSITY functional theory; DOPING agents (Chemistry); ELECTRONIC structure; SUBSTITUTION reactions
- Publication
Journal of Materials Science, 2018, Vol 53, Issue 6, p4494
- ISSN
0022-2461
- Publication type
Article
- DOI
10.1007/s10853-017-1865-0