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First principles density functional theory calculations are carried out to investigate the interactions between implanted copper and nitrogen atoms at the anatase TiO2 (001) surface. The doped configurations and formation energies of Cu on TiO2 (001) and TiO2 (101) surfaces, N on TiO2 (001) and Cu/TiO2 (001) surfaces have been considered, and the perfected structures are obtained. Compared with the S/TiO2 (001) perfected structure, the analyses of the band structure and density of states of Cu/N-TiO2 (001) show that the band gap is decreased obviously when the CuO2 state occurrs; this could improve the photocatalytic activity significantly.
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Keywords:
- dengsity function theory /
- Cu/N co-doped TiO2 /
- perfected surface /
- formation energy
[1] Wang P, Grätze M 2003 Nat. Mater. 21 402
[2] [3] Hagfeldt A, Grätzel M 1995 Chem. Rev. 95 49
[4] [5] Mills A, Hunte S L 1997 J. Photoch. Photobio. A 08 1
[6] [7] [8] Li Z B, Wang X, Jia L C, Chi B 2014 J. Mol. Str. 1061 160
[9] [10] Yang K S, Dai Y, Huang B B 2009 Chem. Phys. Chem. 10 2327
[11] Zhu Y T, Wei W, Dai Y, Huang B B 2012 Appl. Surf. Sci. 258 4806
[12] [13] Wang Y J, Wang C Y, Wang S Y 2013 Chin. Phys. B 03 364
[14] [15] Li W, Wei S H, Duan X M 2014 Chin. Phys. B 02???? 465
[16] [17] Maeda M, Yamada T 2007 J. Phys.:Conf. Ser. 61 755
[18] [19] [20] Sreethawong T, Yoshikawa S 2005 Photocatalys. Catal. Commun. 6 661
[21] [22] Rodríguez J A, Evans J, Graciano J, Park J B, Liu P, Hrbek J, Sanz J F 2009 J. Phys. Chem. C 113 7364
[23] [24] Karunakaran C, Abiramasundari G, Gomathisankar P 2010 J. Colloid Interf. Sci. 352 68
[25] Zhao X W, Xi H P, Liao Q W 2013 Acta Phys. -Chim. Sin. 29 2232
[26] [27] [28] Li Z B, Wang X, Jia L C 2013 Acta Phys. Sin. 62 203103 [李宗宝, 王霞, 贾礼超 2013 62 203103]
[29] [30] Sakthivel R, Ntho T, Witcomb M, Scurrell M S 2009 Catal. Lett. 130 341
[31] [32] Zhang X J, Zhang G F, Jin H X, Zhu L D, Liu Q J 2013 Acta Phys. Sin. 62 017102 [张学军, 张光富, 金辉霞, 朱良迪, 柳清菊 2013 62 017102]
[33] [34] Liu C, Tang X H, Mo C H, Qiang Z M 2008 J. Solid State Chem. 181 913
[35] [36] Obata K, Irie H, Hashimoto K 2007 Chem. Phys. 339 124
[37] Yang G D, Jiang Z, Shi H H, Jones M O, Xiao T C, Edwards P P, Yan Z F 2010 Appl. Catal. B 96 458
[38] [39] Morikawa T, Irokawa Y, Ohwaki T 2006 Appl. Catal. A 314 123
[40] [41] [42] Song K, Zhou J, Bao J, Feng Y 2008 J. Am. Ceram. Soc. 91 1369
[43] Wang C, Hu Q Q, Huang J Q 2014 Appl. Surf. Sci. 292 161
[44] [45] [46] Pham T D, Lee B K 2014 Appl. Surf. Sci. 296 15
[47] Finazzi E, Valentin C D, Selloni A, Pacchioni G 2007 J. Phys. Chem. C 111 9275
[48] [49] Lee J H, Hevia D F, Selloni A 2013 Phys. Rev. Lett. 110 5
[50] [51] Perdew J P, Burke K M 1996 Phys. Rev. Lett. 77 3865
[52] [53] [54] Dudarev S L, Botton G A, Savarsov S Y 1998 Phys. Rev. B 57 1505
[55] Jia L C, Wu C C, Han S, Yao N, Li Y Y, Li Z Z, Chi B, Pu J, Li J 2011 J. Alloy. Compd. 509 6067
[56] [57] Kresse G, Furthermuller J 1996 Phys. Rev. B 54 11169
[58] [59] Monkhorst H J, Pack J D 1998 Phys. Rev. B 13 5188
[60] [61] Zhao X W, Xi H P, Liao Q W 2013 Acta Phys.-Chim. Sin. 29 2232
[62] [63] Liu Y M, Liang W, Zhang W G, Zhang J J, Han P D 2013 Solid State Commun. 164 27
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[1] Wang P, Grätze M 2003 Nat. Mater. 21 402
[2] [3] Hagfeldt A, Grätzel M 1995 Chem. Rev. 95 49
[4] [5] Mills A, Hunte S L 1997 J. Photoch. Photobio. A 08 1
[6] [7] [8] Li Z B, Wang X, Jia L C, Chi B 2014 J. Mol. Str. 1061 160
[9] [10] Yang K S, Dai Y, Huang B B 2009 Chem. Phys. Chem. 10 2327
[11] Zhu Y T, Wei W, Dai Y, Huang B B 2012 Appl. Surf. Sci. 258 4806
[12] [13] Wang Y J, Wang C Y, Wang S Y 2013 Chin. Phys. B 03 364
[14] [15] Li W, Wei S H, Duan X M 2014 Chin. Phys. B 02???? 465
[16] [17] Maeda M, Yamada T 2007 J. Phys.:Conf. Ser. 61 755
[18] [19] [20] Sreethawong T, Yoshikawa S 2005 Photocatalys. Catal. Commun. 6 661
[21] [22] Rodríguez J A, Evans J, Graciano J, Park J B, Liu P, Hrbek J, Sanz J F 2009 J. Phys. Chem. C 113 7364
[23] [24] Karunakaran C, Abiramasundari G, Gomathisankar P 2010 J. Colloid Interf. Sci. 352 68
[25] Zhao X W, Xi H P, Liao Q W 2013 Acta Phys. -Chim. Sin. 29 2232
[26] [27] [28] Li Z B, Wang X, Jia L C 2013 Acta Phys. Sin. 62 203103 [李宗宝, 王霞, 贾礼超 2013 62 203103]
[29] [30] Sakthivel R, Ntho T, Witcomb M, Scurrell M S 2009 Catal. Lett. 130 341
[31] [32] Zhang X J, Zhang G F, Jin H X, Zhu L D, Liu Q J 2013 Acta Phys. Sin. 62 017102 [张学军, 张光富, 金辉霞, 朱良迪, 柳清菊 2013 62 017102]
[33] [34] Liu C, Tang X H, Mo C H, Qiang Z M 2008 J. Solid State Chem. 181 913
[35] [36] Obata K, Irie H, Hashimoto K 2007 Chem. Phys. 339 124
[37] Yang G D, Jiang Z, Shi H H, Jones M O, Xiao T C, Edwards P P, Yan Z F 2010 Appl. Catal. B 96 458
[38] [39] Morikawa T, Irokawa Y, Ohwaki T 2006 Appl. Catal. A 314 123
[40] [41] [42] Song K, Zhou J, Bao J, Feng Y 2008 J. Am. Ceram. Soc. 91 1369
[43] Wang C, Hu Q Q, Huang J Q 2014 Appl. Surf. Sci. 292 161
[44] [45] [46] Pham T D, Lee B K 2014 Appl. Surf. Sci. 296 15
[47] Finazzi E, Valentin C D, Selloni A, Pacchioni G 2007 J. Phys. Chem. C 111 9275
[48] [49] Lee J H, Hevia D F, Selloni A 2013 Phys. Rev. Lett. 110 5
[50] [51] Perdew J P, Burke K M 1996 Phys. Rev. Lett. 77 3865
[52] [53] [54] Dudarev S L, Botton G A, Savarsov S Y 1998 Phys. Rev. B 57 1505
[55] Jia L C, Wu C C, Han S, Yao N, Li Y Y, Li Z Z, Chi B, Pu J, Li J 2011 J. Alloy. Compd. 509 6067
[56] [57] Kresse G, Furthermuller J 1996 Phys. Rev. B 54 11169
[58] [59] Monkhorst H J, Pack J D 1998 Phys. Rev. B 13 5188
[60] [61] Zhao X W, Xi H P, Liao Q W 2013 Acta Phys.-Chim. Sin. 29 2232
[62] [63] Liu Y M, Liang W, Zhang W G, Zhang J J, Han P D 2013 Solid State Commun. 164 27
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