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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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[4] [5] Mills A, Hunte S L 1997 J. Photoch. Photobio. A 08 1
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[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
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[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
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[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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