First-Principles Study on the Surface Structure and Properties of Anatase {101} TiO2 Modified with La and Y

被引：3

作者：

Gao, Hongtao ^{[1
,2
]}

Lu, Bing ^{[2
]}

Li, Xiaohui ^{[2
]}

Lu, Wenchao ^{[2
]}

Liu, Guangjun ^{[1
]}

机构：

[1] Jining Univ, Dept Chem & Chem Engn, Qufu 273155, Peoples R China

[2] Qingdao Univ Sci & Technol, State Key Lab Base Ecochem Engn, Qingdao 266042, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2013年 / 10卷 / 06期

关键词：

La; Y-Codoped; Anatase {101} TiO2; First-Principle Calculation; Electronic Structure; Optical Properties; DOPED TIO2; PHOTOCATALYTIC ACTIVITY; OPTICAL-PROPERTIES; TITANIUM-DIOXIDE; LIGHT; NANOPARTICLES; DEGRADATION; SOLIDS; ENERGY;

D O I：

10.1166/jctn.2013.2880

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

First-principles calculations based on density functional theory (DFT) were performed to probe the effects of La and/or Y deposition on the electronic structure and optical properties of the anatase {101} TiO2. The adsorption energies, the band structures and the density of states were calculated to analyze the energetic properties and electronic structures of anatase {101} TiO2 modified with La and Y doped. It indicated that La, Y-codoped TiO2 photocatalysts have strong redox potential and its photocatalytic efficiency would be improved remarkably due to hybrid effect of impurity atom states overlap with O 2p and Ti 3d states and shallow donor energy levels secondary excitation. It would be important significance for understanding photocatalytic mechanism and further developing new photocatalysts based TiO2 that are activity under visible-light irradiation.

引用

页码：1503 / 1509

页数：7

共 34 条

[11] Study on the synthesis of Ni doped mesoporous TiO2 and its photocatalytic activity for hydrogen evolution in aqueous methanol solution [J].

Jing, DW ;

Zhang, YJ ;

Guo, LJ .

CHEMICAL PHYSICS LETTERS, 2005, 415 (1-3) :74-78

[12] The effect of phase type on photocatalytic activity in transition metal doped TiO2 nanoparticles [J].

Kim, Dong Hyun ;

Choi, Duck-Kyun ;

Kim, Sun-Jae ;

Lee, Kyung Sub .

CATALYSIS COMMUNICATIONS, 2008, 9 (05) :654-657

[13] Visible light active platinum-ion-doped TiO2 photocatalyst [J].

Kim, S ;

Hwang, SJ ;

Choi, WY .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (51) :24260-24267

[14] Emission-photoactivity cross-processing of mesoporous interfacial charge transfer in Eu3+ doped titania [J].

Leroy, Celine Marie ;

Wang, Hong Feng ;

Fargues, Alexandre ;

Cardinal, Thierry ;

Jubera, Veronique ;

Treguer-Delapierre, Mona ;

Boissiere, Cedric ;

Grosso, David ;

Sanchez, Clement ;

Viana, Bruno ;

Pelle, Fabienne .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (25) :11878-11884

[15] LINEAR OPTICAL-RESPONSE IN SILICON AND GERMANIUM INCLUDING SELF-ENERGY EFFECTS [J].

LEVINE, ZH ;

ALLAN, DC .

PHYSICAL REVIEW LETTERS, 1989, 63 (16) :1719-1722

[16] Ytterbium stabilized ordered mesoporous titania for near-infrared photocatalysis [J].

Li, Zhen-Xing ;

Shi, Fu-Bo ;

Zhang, Tao ;

Wu, Hao-Shuai ;

Sun, Ling-Dong ;

Yan, Chun-Hua .

CHEMICAL COMMUNICATIONS, 2011, 47 (28) :8109-8111

[17] PHOTOCATALYSIS ON TIO2 SURFACES - PRINCIPLES, MECHANISMS, AND SELECTED RESULTS [J].

LINSEBIGLER, AL ;

LU, GQ ;

YATES, JT .

CHEMICAL REVIEWS, 1995, 95 (03) :735-758

[18] First-principles study of O2 adsorption on the LaFeO3 (010) surface [J].

Liu, Xing ;

Hu, Jifan ;

Cheng, Bin ;

Qin, Hongwei ;

Zhao, Ming ;

Yang, Chuanlu .

SENSORS AND ACTUATORS B-CHEMICAL, 2009, 139 (02) :520-526

[19] Correlation of electronic structures and crystal structures with photocatalytic properties of undoped, N-doped and I-doped TiO2 [J].

Long, MC ;

Cai, WM ;

Wang, ZP ;

Liu, GZ .

CHEMICAL PHYSICS LETTERS, 2006, 420 (1-3) :71-76

[20] Geometric and Electronic Properties of Sn-Doped TiO2 from First-Principles Calculations [J].

Long, Run ;

Dai, Ying ;

Huang, Baibiao .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (02) :650-653

← 1 2 3 4 →