Abstract
Using density functional theory, we calculated the geometries, band structures and densities of states of W-doped, N-doped, and W/N-codoped anatase TiO4 (001) and (101) surfaces, as well as while the formation energies, based on the overall reaction energy diagram. The calculated results reveal that, on the two surfaces, the absorption of W atoms are more stable than that of N atoms while a larger energy barrier blocks the transfer of W atoms from the surfaces to the body. For TiO2(001), the W-doping and the N/W-codoping lead to a visible lattice distortion while the recombination of photo-generated electron-holes pairs is reduced. A comprehensive analysis of the electronic structures show that the band-gap narrows and a new W-N bond appears, which obviously enhance the photocatalytic activity.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. Addamo et al., J. Phys. Chem. B. 108, 3303 (2004).
V. G. Deshmane, S. L. Owen, R. Y. Abrokwah and D. Kuila, J. Mole. Cataly. A, 408, 202 (2015).
A. M. Asaduzzaman et al., J. Phys. Chem. C 112, 4622 (2008).
W. G. Chang, R. J. Jun, H. W. Jia and S. Wei, Physica B: cond. matter. 457, 140 (2015).
S. K. Zheng, Y. Wu, M. J. Zhang, W. M. Lia and X. B. Yan, Ceram. int. 41, 13861 (2015).
G. H. Wu, S. K. Zhang, P. F. Wu, J. Su and L. Liu, Solid State Commun. 163, 7 (2013).
Z. H. Li et al., Ceram. int. 41, 10063 (2015).
E. G. Villabona-Leala et al., Chem. Mater. 18, 2771 (2006).
L. Elsellami, H. Lachheb and A. Houas, Ceram. int. 36, 103 (2015).
C. W. Gong, J. R. Jiao, J. H. Wang and W. Shao, Physica B. 478, 6 (2015).
X. Qi, L. L. Ouyang, G. Lan and Y. Chi, Appl. Surf. Sci. 257, 3652 (2011).
E. Grabowska, J. W. Sobczak, M. Gazda and A. Zaleska, Appl. Cataly. B 117-118, 351 (2012).
S. M. Chang and W. S. Liu, Appl. Cataly. B 156-157, 466 (2014).
X. Li, Y. Y. Liu, P. F. Yang and Y. C. Shi, Particoulogy 11, 732 (2013).
J. Y. Gong, C. Z. Yang, J. D. Zhang and W. H. Pu, Appl. Cataly. B 152-153, 73 (2014).
Z. B. Li, X. Wang, L. C Jia and B. Chi, J. Mol. Struct. 106, 1160 (2014).
P. A. Redhead and E. V. Kornelsen, Vacuum (Chapman and Hall, London, 1968), p. 171.
G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996).
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
S. L. Dudarev et al., Phys. Rev. B 57, 1505 (1998).
L. C. Jia et al., J. Alloy. Compd. 509, 6067 (2011).
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
Z. B. Li, X. Wang, W. Q. Yang, Journal of Sichuan University (Natural Science Edition) 51, 785 (2014).
Author information
Authors and Affiliations
Corresponding authors
Additional information
These authors contributed equally to this work.
Rights and permissions
About this article
Cite this article
Li, Z., Wang, X., Xing, X. et al. Tailoring the electronic structure of anatase TiO2(001) surface through W and N codoping: a DFT calculation. Journal of the Korean Physical Society 70, 286–291 (2017). https://doi.org/10.3938/jkps.70.286
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.3938/jkps.70.286