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本文运用第一性原理的计算方法, 以C/TM和N/TM共掺杂(碳与过渡金属共掺杂和氮与过渡金属共掺杂)TiO2为例, 分别计算了它们共掺杂TiO2的束缚能、能带结构和态密度等, 通过对双掺杂结构的束缚能计算, 发现非金属和金属杂质有团聚成键的趋势, 其正的束缚能说明了掺杂原子与周围的原子成键, 因成键作用减少的体系能量高于因几何畸变带来的应力能. 在对N/V和C/Cr共掺杂能带结构和分子成键的详细分析中, 发现非金属和金属共掺杂TiO2, 要使掺杂后TiO2的光吸收边红移较大, 光催化性能较好, 就要符合金属和非金属共掺杂协同机制, 即 掺杂后在导带底下方和价带顶上方分别出现由金属3d和非金属2p态提供的杂质能级.
[1] Yan M F, Rhodes W W, edited by Leamy H J, Pike G E, Seager C H 1981 North-Holland New York
[2] Reintjes J, Schultz M B 1968 J. Appl. Phys. 39 5254
[3] Goodenough J B, Longo J M 1970 Springer-Verlag (Berlin)
[4] Byrne J A, Eggins B R, Brown N M D, 1998 Appl. Catal. B 17 25
[5] Wang P, Grätzel M 2003 Nat. Mater. 21 402
[6] Ding Y W, Fan C Z 2001 Mod. Chem. Indu. 21 18 (in Chinese)[丁延伟, 范崇政 2001 现代化工 21 18]
[7] Fujishima A, Honda K 1972 Nature 238 37
[8] Wu T, Liu G, Zhao J 1998 J. Phys. Chem. B 102 5845
[9] Sato S 1986 Chem. Phys. Lett. 123 126
[10] Khan S U M 2002 Science 297 2243
[11] Xie Y B, Yuan C W, Li X Z 2005 Colloids. Surf. A 252 87
[12] Umebayashi T, Yamaki T, Tanaka S 2003 Chem. Lett. 32 330
[13] Yang Y, Li X J, Chen J T 2004 J. Photochem. and Photobiol. 163 517
[14] ChoiW, Termin A, HoffmannMR 1994 J. Phys. Chem. 98 13669
[15] Jeffrey C S, Chen C H 2004 J. Photochem. and Photobiol. 163 509
[16] Osorio-Guill′en J, Lany S, Zunger A 2008 Phys. Rev. Lett. 100 036601
[17] Hideki K, Akihiko K 2002 J. Phys. Chem. B 106 5029
[18] Yuan Z H, Jia J H, Zhang L D 2002 Mater. Chem. Phys. 73 323
[19] Luo H M, Takata T, Lee Y G 2004 Chem. Mater. 16 846
[20] Maeda K, Shimodaira Y, Lee B 2007 J. Phys. Chem. C 111 18264
[21] Teruhisa O, Toshiki T, Maki T 2004 Catal. Lett. 98 255
[22] Li J G, Yang X J, Ishigaki T 2006 J. Phys. Chem. B 110 14611
[23] Zhao W, Ma W H, Zhao J C 2004 J. A. Chem. Soc. 126 4782
[24] Ozaki H, Iwamoto S, Inoue M 2007 J. Phys. Chem. C 111 17061
[25] Conn′etable1 D, Thomas O 2009 Phys. Rev. B 79 094101
[26] Savini G, Ferrari A C, Feliciano G 2010 Phys. Rev. Lett. 105 037002
[27] Burdett J K, Hughbanks T, Miller G J 1987 J. Am. Chem. Soc. 109 3639
[28] Coey J M D 2006 Curr. Opin. Solid State Mater. Sci. 10 83
[29] Xu L, Tang C Q, Ma X G, Tang D H, Dai L 2007 Acta. Phys. Sin. 56 1048 (in Chinese)[徐凌, 唐超群, 马新国, 唐代海, 戴磊 2007 物理学报 56 1048]
[30] Xu L, Tang C Q, Qian J 2010 Acta. Phys. Sin. 59 2721 (in Chinese)[徐凌, 唐超群, 钱俊 2010 物理学报 59 2721]
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[1] Yan M F, Rhodes W W, edited by Leamy H J, Pike G E, Seager C H 1981 North-Holland New York
[2] Reintjes J, Schultz M B 1968 J. Appl. Phys. 39 5254
[3] Goodenough J B, Longo J M 1970 Springer-Verlag (Berlin)
[4] Byrne J A, Eggins B R, Brown N M D, 1998 Appl. Catal. B 17 25
[5] Wang P, Grätzel M 2003 Nat. Mater. 21 402
[6] Ding Y W, Fan C Z 2001 Mod. Chem. Indu. 21 18 (in Chinese)[丁延伟, 范崇政 2001 现代化工 21 18]
[7] Fujishima A, Honda K 1972 Nature 238 37
[8] Wu T, Liu G, Zhao J 1998 J. Phys. Chem. B 102 5845
[9] Sato S 1986 Chem. Phys. Lett. 123 126
[10] Khan S U M 2002 Science 297 2243
[11] Xie Y B, Yuan C W, Li X Z 2005 Colloids. Surf. A 252 87
[12] Umebayashi T, Yamaki T, Tanaka S 2003 Chem. Lett. 32 330
[13] Yang Y, Li X J, Chen J T 2004 J. Photochem. and Photobiol. 163 517
[14] ChoiW, Termin A, HoffmannMR 1994 J. Phys. Chem. 98 13669
[15] Jeffrey C S, Chen C H 2004 J. Photochem. and Photobiol. 163 509
[16] Osorio-Guill′en J, Lany S, Zunger A 2008 Phys. Rev. Lett. 100 036601
[17] Hideki K, Akihiko K 2002 J. Phys. Chem. B 106 5029
[18] Yuan Z H, Jia J H, Zhang L D 2002 Mater. Chem. Phys. 73 323
[19] Luo H M, Takata T, Lee Y G 2004 Chem. Mater. 16 846
[20] Maeda K, Shimodaira Y, Lee B 2007 J. Phys. Chem. C 111 18264
[21] Teruhisa O, Toshiki T, Maki T 2004 Catal. Lett. 98 255
[22] Li J G, Yang X J, Ishigaki T 2006 J. Phys. Chem. B 110 14611
[23] Zhao W, Ma W H, Zhao J C 2004 J. A. Chem. Soc. 126 4782
[24] Ozaki H, Iwamoto S, Inoue M 2007 J. Phys. Chem. C 111 17061
[25] Conn′etable1 D, Thomas O 2009 Phys. Rev. B 79 094101
[26] Savini G, Ferrari A C, Feliciano G 2010 Phys. Rev. Lett. 105 037002
[27] Burdett J K, Hughbanks T, Miller G J 1987 J. Am. Chem. Soc. 109 3639
[28] Coey J M D 2006 Curr. Opin. Solid State Mater. Sci. 10 83
[29] Xu L, Tang C Q, Ma X G, Tang D H, Dai L 2007 Acta. Phys. Sin. 56 1048 (in Chinese)[徐凌, 唐超群, 马新国, 唐代海, 戴磊 2007 物理学报 56 1048]
[30] Xu L, Tang C Q, Qian J 2010 Acta. Phys. Sin. 59 2721 (in Chinese)[徐凌, 唐超群, 钱俊 2010 物理学报 59 2721]
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