About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach

被引：78

作者：

Ceotto, Michele ^{[1
]}

Lo Presti, Leonardo ^{[1
]}

Cappelletti, Giuseppe ^{[1
]}

Meroni, Daniela ^{[1
]}

Spadavecchia, Francesca ^{[1
]}

Zecca, Roberto ^{[2
]}

Leoni, Matteo ^{[2
]}

Scardi, Paolo ^{[2
]}

Bianchi, Claudia L. ^{[1
]}

Ardizzone, Silvia ^{[1
]}

机构：

[1] Univ Milan, Dipartimento Chim Fis & Elettrochim, I-20133 Milan, Italy

[2] Univ Trento, Dipartimento Ingn Mat & Tecnol Ind, I-38123 Trento, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 02期

关键词：

AB-INITIO; TITANIUM-DIOXIDE; ENERGY; FILMS; OXIDE; PHOTOCATALYSIS; SPECTROSCOPY; TRANSITION; CHEMISTRY; SPECTRA;

D O I：

10.1021/jp2097636

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

N-doped titanium dioxide is one of the most promising materials for photocatalysis in the visible region. The exact location of nitrogen in the host lattice is still under debate. Here, we synthesized a series of N-doped titania nanoparticles. Average Ti nearest neighbors distances were obtained from EXAFS experiments and compared with DFT calculations at different levels of theory. The comparison shows that N substitutes oxygen at low levels of doping, whereas oxygen vacancy creation is observed at higher dopant concentrations. Overall, this article illustrates a general method for bulk characterization based on DFT and EXAFS approaches, which can be extended to several systems.

引用

页码：1764 / 1771

页数：8

共 59 条

[31] TIGHT-BINDING MODELS AND DENSITY-FUNCTIONAL THEORY [J].

MATTHEW, W ;

FOULKES, C ;

HAYDOCK, R .

PHYSICAL REVIEW B, 1989, 39 (17) :12520-12536

[32] Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase TiO2 [J].

Mattioli, G. ;

Filippone, F. ;

Alippi, P. ;

Bonapasta, A. Amore .

PHYSICAL REVIEW B, 2008, 78 (24)

[33] Photocatalytic removal of ethanol and acetaldehyde by N-promoted TiO2 films: The role of the different nitrogen sources [J].

Meroni, D. ;

Ardizzone, S. ;

Cappelletti, G. ;

Oliva, C. ;

Ceotto, M. ;

Poelman, D. ;

Poelman, H. .

CATALYSIS TODAY, 2011, 161 (01) :169-174

[34] Chemical and magnetic ordering derived from ab initio simulations: the case of β′-LiFeO2 [J].

Meyer, A. ;

Catti, M. ;

Dovesi, R. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (14)

[35] Magnetic Interactions and Electronic Structure of Uvarovite and Andradite Garnets. An Ab Initio All-Electron Simulation With the CRYSTAL06 Program [J].

Meyer, A. ;

Pascale, F. ;

Zicovich-Wilson, C. M. ;

Dovesi, R. .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (02) :338-351

[36] Analysis of Electronic and Photocatalytic Properties of Semiconductor Powders through Wavelength-Dependent Quasi-Fermi Level and Reactivity Measurements [J].

Mitoraj, Dariusz ;

Kisch, Horst .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (49) :20890-20895

[37] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[38] A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface [J].

Morgan, Benjamin J. ;

Watson, Graerne W. .

SURFACE SCIENCE, 2007, 601 (21) :5034-5041

[39] IFEFFIT: interactive XAFS analysis and FEFF fitting [J].

Newville, M .

JOURNAL OF SYNCHROTRON RADIATION, 2001, 8 (02) :322-324

[40] A critical evaluation of the mode of incorporation of nitrogen in doped anatase photocatalysts [J].

Oropeza, Freddy E. ;

Harmer, J. ;

Egdell, R. G. ;

Palgrave, Robert G. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (04) :960-969

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