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本文采用基于周期性密度泛函理论研究了Cu/N表面沉积共掺杂对锐钛矿相TiO2（001）面的修饰作用. 计算了Cu在不同位置掺杂TiO2（101）面和（001）面的形成能，并在此基础上计算N不同位置掺杂TiO2（001）面及Cu/TiO2（001）面的形成能，通过形成能的比较获得了表面共掺杂的最优化结构. 在此基础上计算了最稳定结构的能带结构及态密度，并与S单掺杂TiO2（001）面最稳定结构进行了对比. 通过对结果的分析发现：Cu/N在（001）表面的沉积共掺杂有效降低了TiO2 的禁带宽度，并在表面形成CuO2 相，更利于提高其光催化活性.
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关键词:
- 密度泛函理论 /
- Cu/N掺杂TiO2 /
- 最优化表面 /
- 形成能
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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
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[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 物理学报 62 203103]
[29] [30] Sakthivel R, Ntho T, Witcomb M, Scurrell M S 2009 Catal. Lett. 130 341
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[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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