A strategy of enhancing the photoactivity of TiO_2 containing nonmetal and transition metal dopants
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摘要
An effective structural codoping approach is proposed to modify the photoelectrochemical(PEC)properties of anatase TiO2by being doped with nonmetal(N or/and C)and transition metal(Re)elements.The electronic structures and formation energies of different doped systems are investigated using spin-polarized density functional theory.We find that(C,Re)doped TiO2,with a low formation energy and a large binding energy,reduces the band gap to a large extent,thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region.It should be pointed out that,to be successful,the proper proportion of the dopants C and Re should be controlled,so that reasonable PEC properties can be achieved.
An effective structural codoping approach is proposed to modify the photoelectrochemical(PEC) properties of anatase TiO2by being doped with nonmetal(N or/and C) and transition metal(Re) elements.The electronic structures and formation energies of different doped systems are investigated using spin-polarized density functional theory.We find that(C,Re) doped TiO2,with a low formation energy and a large binding energy,reduces the band gap to a large extent,thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region.It should be pointed out that,to be successful,the proper proportion of the dopants C and Re should be controlled,so that reasonable PEC properties can be achieved.
An effective structural codoping approach is proposed to modify the photoelectrochemical(PEC) properties of anatase TiO2by being doped with nonmetal(N or/and C) and transition metal(Re) elements.The electronic structures and formation energies of different doped systems are investigated using spin-polarized density functional theory.We find that(C,Re) doped TiO2,with a low formation energy and a large binding energy,reduces the band gap to a large extent,thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region.It should be pointed out that,to be successful,the proper proportion of the dopants C and Re should be controlled,so that reasonable PEC properties can be achieved.
引文
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[34]Walle C G and Neugebauer J 2004 J.Appl.Phys.95 3851
[2]Gra¨tzel M 2001 Nature 414 338
[3]Hoffmann M R,Martin S T,Choi W and Bahnemann D W 1995 Chem.Rev.95 69
[4]Chen X and Mao S 2007 Chem.Rev.107 2891
[5]Yin W J,Tang H W,Wei S H,Al-Jassim M,Turner J and Yan Y F 2010Phys.Rev.B 82 045106
[6]Gai Y Q,Li J B,Li S S,Xia J B and Wei S H 2009 Phys.Rev.Lett.102036402
[7]Asahi R,Morikawa T,Ohwaki T,Aoki K and Taga Y 2001 Science 293269
[8]Yang K S,Dai Y,Huang B B and Whangbo M H 2009 J.Phys.Chem.C 113 2624
[9]Khan S,Al-Shahry M and Ingler W B 2002 Science 297 2243
[10]Lu J B,Dai Y,Guo M,Yu L,Lai K R and Huang B B 2012 Appl.Phys.Lett.100 102114
[11]Valentin C D,Pacchioni G and Selloni A 2004 Phys.Rev.B 70 085116
[12]Lindgren T,Mwabora J M,Avenda E,Jonsson J,Hoel E,Granqvist C G and Lindquist S E 2003 J.Phys.Chem.B 107 5709
[13]Irie H,Watanabe Y and Hashimoto K 2003 J.Phys.Chem.B 107 5483
[14]Lin Z,Orlov A,Lambert R M and Payne M C 2005 J.Phys.Chem.B109 20948
[15]Choi W,Termin A and Hoffmann M R 1994 J.Phys.Chem.98 13669
[16]Mu W,Herrmann J and Pichat P 1989 Catal.Lett.3 73
[17]Peng H W,Li J B,Li S S and Xia J B 2008 J.Phys.:Condens.Matter20 125207
[18]Kulik H,Cococcioni M,Scherlis D A and Marzari N 2006 Phys.Rev.Lett.97 103001
[19]Long R and English N J 2011 Phys.Rev.B 83 155209
[20]Couselo N,Einschlag F S,Candal R J and Jobbagy M 2008 J.Phys.Chem.C 112 1094
[21]Gao B F,Ma Y,Cao Y A,Yang W S and Yao J N 2006 J.Phys.Chem.B 110 14391
[22]Long R and English N J 2009 Appl.Phys.Lett.94 132102
[23]Zhu W G,Qiu X F,Lancu V,Chen X Q,Pan H,Wang W,Dimitrijevic N M,Rajh T,Meyer H M,Paranthaman M P,Stocks G M,Weitering H H,Gu B H,Eres G and Zhang Z Y 2009 Phys.Rev.Lett.103 226401
[24]Celik V and Mete E 2012 Phys.Rev.B 86 205112
[25]Wang P,Liu Z R,Lin F,Zhou G,Wu J,Duan W H,Gu B L and Zhang S B 2010 Phys.Rev.B 82 193103
[26]Wang D,Zou Y H,Wen S C and Fan D Y 2009 Appl.Phys.Lett.95012106
[27]Baroni S,Gironcoli S,Corso A D and Giammozzi P http://www.pwscf.org
[28]Blchl P E 1994 Phys.Rev.B 50 17953
[29]Kresse G and Joubert D 1999 Phys.Rev.B 59 1758
[30]Vanderbilt D 1990 Phys.Rev.B 41 7892
[31]Monkhorst H J and Pack J D 1976 Phys.Rev.B 13 5188
[32]Park C H and Chadi D J 1995 Phys.Rev.Lett.75 1134
[33]Yin W J,Wei Su-huai,Al-Jassim M and Yan Y F 2011 Phys.Rev.Lett.106 066801
[34]Walle C G and Neugebauer J 2004 J.Appl.Phys.95 3851