Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces

被引：47

作者：

Mowbray, D. J. ^{[1
,2
,3
,4
]}

Martinez, J. I. ^{[1
,5
]}

Calle-Vallejo, F. ^{[1
]}

Rossmeisl, J. ^{[1
]}

Thygesen, K. S. ^{[1
]}

Jacobsen, K. W. ^{[1
]}

Norskov, J. K. ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Kongens Lyngby, Denmark

[2] Univ Basque Country, Dept Fis Mat, ETSF Sci Dev Ctr, E-20018 San Sebastian, Spain

[3] Univ Basque Country, Nano Bio Spect Grp, E-20018 San Sebastian, Spain

[4] DIPC, E-20018 San Sebastian, Spain

[5] Univ Autonoma Madrid, Dept Fis Mat Condensada, E-28049 Madrid, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 05期

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTRONIC-PROPERTIES; OXYGEN EVOLUTION; TIO2; WATER; RUTILE; ENERGETICS; ENERGY; CELLS;

D O I：

10.1021/jp110489u

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：

The formation energies of nanostructures play an important role in determining their properties, including their catalytic activity. For the case of 15 different rutile and 8 different perovsldte metal oxides, we used density functional theory (DFT) to calculate the formation energies of (2,2) nanorods, (3,3) nanotubes, and the (110) and (100) surfaces. These formation energies can be described semiquantitatively (mean absolute error approximate to 0.12 eV) by the fraction of metal-oxygen bonds broken and the metal d-band and p-band centers in the bulk metal oxide.

引用

页码：2244 / 2252

页数：9

共 42 条

[1] An object-oriented scripting interface to a legacy electronic structure code [J].

Bahn, SR ;

Jacobsen, KW .

COMPUTING IN SCIENCE & ENGINEERING, 2002, 4 (03) :56-66

[2] From anatase (101) surface to TiO2 nanotubes: Rolling procedure and first principles LCAO calculations [J].

Bandura, A. V. ;

Evarestov, R. A. .

SURFACE SCIENCE, 2009, 603 (18) :L117-L120

[3] Protonated titanates and TiO2 nanostructured materials:: Synthesis, properties, and applications [J].

Bavykin, Dmitry V. ;

Friedrich, Jens M. ;

Walsh, Frank C. .

ADVANCED MATERIALS, 2006, 18 (21) :2807-2824

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems [J].

Beltran, A. ;

Andres, J. ;

Sambrano, J. R. ;

Longo, E. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (38) :8943-8952

[6] Dipole correction for surface supercell calculations [J].

Bengtsson, L .

PHYSICAL REVIEW B, 1999, 59 (19) :12301-12304

[7] Ligand effects in heterogeneous catalysis and electrochemistry [J].

Bligaard, T. ;

Norskov, J. K. .

ELECTROCHIMICA ACTA, 2007, 52 (18) :5512-5516

[8]

Calle-Vallejo P., 2010, ANGEW CHEM, V122, P7864

[9] Chemical, electrical, and thermal properties of strontium doped lanthanum vanadate [J].

Cheng, Z ;

Zha, SW ;

Aguilar, L ;

Liu, ML .

SOLID STATE IONICS, 2005, 176 (23-24) :1921-1928

[10] O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2:: The importance of spin conservation [J].

Chretien, Steeve ;

Metiu, Horia .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (07)

← 1 2 3 4 5 →