Density functional study of the CO oxidation on a doped rutile TiO2(110):: Effect of ionic Au in catalysis

被引：104

作者：

Chrétien, S ^{[1
]}

Metiu, H ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

来源：

CATALYSIS LETTERS | 2006年 / 107卷 / 3-4期

关键词：

density functional theory; TiO2(110); molecular oxygen; carbon monoxide; CO oxidation; reaction mechanism; doped oxides; Au; Ag; Cu; Ni; Pd; Pt;

D O I：

10.1007/s10562-005-0014-6

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 used density functional theory to examine whether doping oxides makes them better oxidation catalysts. We studied in detail titania doped with Au and used CO oxidation as a test of the oxidizing power of the system. We show that doping with Au, Ag, Cu, Pt, Pd, Ni reduces dramatically the bond of surface oxygen to titania or ceria, making them better oxidation catalysts. These calculations suggest that it is worthwhile to explore doped oxides as oxidation catalysts.

引用

页码：143 / 147

页数：5

共 28 条

[1] Gold: a relatively new catalyst [J].

Bond, GC .

CATALYSIS TODAY, 2002, 72 (1-2) :5-9

[2] X-ray absorption spectroscopy and CO oxidation activity of Au/Al2O3 treated with NaCN [J].

Calla, JT ;

Davis, RJ .

CATALYSIS LETTERS, 2005, 99 (1-2) :21-26

[3] Active nonmetallic Au and Pt species on ceria-based water-gas shift catalysts [J].

Fu, Q ;

Saltsburg, H ;

Flytzani-Stephanopoulos, M .

SCIENCE, 2003, 301 (5635) :935-938

[4] Activity and stability of low-content gold-cerium oxide catalysts for the water-gas shift reaction [J].

Fu, Q ;

Deng, WL ;

Saltsburg, H ;

Flytzani-Stephanopoulos, M .

APPLIED CATALYSIS B-ENVIRONMENTAL, 2005, 56 (1-2) :57-68

[5] Spectroscopic evidence for the supply of reactive oxygen during CO oxidation catalyzed by gold supported on nanocrystalline CeO2 [J].

Guzman, J ;

Carrettin, S ;

Corma, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (10) :3286-3287

[6] Catalysis by supported gold: Correlation between catalytic activity for CO oxidation and oxidation states of gold [J].

Guzman, J ;

Gates, BC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (09) :2672-2673

[7] Advances in the catalysis of Au nanoparticles [J].

Haruta, M ;

Daté, M .

APPLIED CATALYSIS A-GENERAL, 2001, 222 (1-2) :427-437

[8] Gold as a novel catalyst in the 21st century: Preparation, working mechanism and applications [J].

Haruta, M .

GOLD BULLETIN, 2004, 37 (1-2) :27-36

[9] Microstructural comparison of calcined and uncalcined gold/iron-oxide catalysts for low-temperature CO oxidation [J].

Hodge, NA ;

Kiely, CJ ;

Whyman, R ;

Siddiqui, MRH ;

Hutchings, GJ ;

Pankhurst, QA ;

Wagner, FE ;

Rajaram, RR ;

Golunski, SE .

CATALYSIS TODAY, 2002, 72 (1-2) :133-144

[10]

JONSSON H, 1998, CLASSICAL QUANTUM DY, pCH18

← 1 2 3 →