A periodic model for the V2O5-TiO2 (anatase) catalyst.: Stability of dimeric species

被引：57

作者：

Calatayud, M ^{[1
]}

Mguig, B ^{[1
]}

Minot, C ^{[1
]}

机构：

[1] Univ Paris 06, UMR 7616 CNRS, Chim Theor Lab, F-75252 Paris 05, France

来源：

SURFACE SCIENCE | 2003年 / 526卷 / 03期

关键词：

density functional calculations; catalysis; chemisorption; titanium oxide; vanadium oxide;

D O I：

10.1016/S0039-6028(02)02673-0

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：

We present periodic DFT calculations to study the structure of the V2O5-TiO2 (anatase) catalyst. Linear and cyclic dimeric V2O5 species represent the,active phase. The support TiO2 (anatase) is represented for the perfect (1 0 0) and (0 0 1) surfaces. The maximum interaction between the active phase and the support is favored, and low coverage is assumed. The most stable models allow the compensation of the surface dangling bonds, and can be understood as a continuation of the bulk anatase structure. The more suitable models for studying reactivity possess uncoordinated atoms available for reactivity, such as terminal oxygen atoms in V2O5. Relaxation plays an important role in,the adsorption systems, and cannot be discarded when modeling the V2O5-anatase catalyst. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：297 / 308

页数：12

共 42 条

[1] ESR study of the stabilization of V4+ ions in TiO2 (anatase) [J].

Altynnikov, AA ;

Zenkovets, GA ;

Anufrienko, VF .

REACTION KINETICS AND CATALYSIS LETTERS, 1999, 66 (01) :85-90

[2] Reactivities and collision-induced dissociation of vanadium oxide cluster cations [J].

Bell, RC ;

Zemski, KA ;

Kerns, KP ;

Deng, HT ;

Castleman, AW .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (10) :1733-1742

[3] Static simulation of bulk and selected surfaces of anatase TiO2 [J].

Beltrán, A ;

Sambrano, JR ;

Calatayud, M ;

Sensato, FR ;

Andrés, J .

SURFACE SCIENCE, 2001, 490 (1-2) :116-124

[4] Temperature-programmed reduction and oxidation experiments with V2O5/TiO2 catalysts [J].

Besselmann, S ;

Freitag, C ;

Hinrichsen, O ;

Muhler, M .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (21) :4633-4638

[5] Characterization of surface vanadia forms on V/Ti-oxide catalyst via temperature-programmed reduction in hydrogen and spectroscopic methods [J].

Bulushev, DA ;

Kiwi-Minsker, L ;

Rainone, F ;

Renken, A .

JOURNAL OF CATALYSIS, 2002, 205 (01) :115-122

[6] Influence of the V2O5 loading on the structure and activity of V2O5/TiO2 SCR catalysts for vehicle application [J].

Burkardt, A ;

Weisweiler, W ;

van den Tillaart, JAA ;

Schäfer-Sindlinger, A ;

Lox, ES .

TOPICS IN CATALYSIS, 2001, 16 (1-4) :369-375

[7] Self-organization of TiO2 nanoparticles in thin films [J].

Burnside, SD ;

Shklover, V ;

Barbe, C ;

Comte, P ;

Arendse, F ;

Brooks, K ;

Gratzel, M .

CHEMISTRY OF MATERIALS, 1998, 10 (09) :2419-2425

[8] CHEMICAL AND SPECTROSCOPIC STUDY OF THE NATURE OF A VANADIUM-OXIDE MONOLAYER SUPPORTED ON A HIGH-SURFACE-AREA TIO2 ANATASE [J].

BUSCA, G ;

CENTI, G ;

MARCHETTI, L ;

TRIFIRO, F .

LANGMUIR, 1986, 2 (05) :568-577

[9] Chemical and mechanistic aspects of the selective catalytic reduction of NOx by ammonia over oxide catalysts:: A review [J].

Busca, G ;

Lietti, L ;

Ramis, G ;

Berti, F .

APPLIED CATALYSIS B-ENVIRONMENTAL, 1998, 18 (1-2) :1-36

[10] A systematic density functional. theory study of VxOy+ and VxOY (X=2-4, Y=2-10) systems [J].

Calatayud, M ;

Andrés, J ;

Beltrán, A .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (42) :9760-9775

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