Low Temperature CO Oxidation over Supported Ultrathin MgO Films

被引：105

作者：

Hellman, Anders

Klacar, Simon

Groenbeck, Henrik ^{[1
]}

机构：

[1] Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2009年 / 131卷 / 46期

基金：

瑞典研究理事会;

关键词：

ADSORPTION; NO2;

D O I：

10.1021/ja906865f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory is used to investigate CO oxidation over an ultrathin MgO film supported on Ag(100). O-2 is found to be activated on MgO/Ag(100) whereas CO is only weakly bonded to the surface. These adsorption properties together with a low activation barrier render the MgO/Ag system an efficient catalyst for CO oxidation at low temperatures. As the predicted mechanism is general in nature, the result is suggested to have implications for a wide range of oxidation reactions.

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收藏

页码：16636 / +

页数：4

相关论文

共 25 条

[1] CO oxidation on Pt(111): An ab initio density functional theory study [J].

Alavi, A ;

Hu, PJ ;

Deutsch, T ;

Silvestrelli, PL ;

Hutter, J .

PHYSICAL REVIEW LETTERS, 1998, 80 (16) :3650-3653

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Effects of the metal in the adsorption of NO2 on platinum supported BaO films [J].

Broqvist, Peter ;

Groenbeck, Henrik .

SURFACE SCIENCE, 2006, 600 (16) :L214-L218

[4]

Engel T., 1979, ADV CATALYSIS VOLUME, V28, P1, DOI DOI 10.1016/S0360-0564(08)60133-9

[5] Charging of atoms, clusters, and molecules on metal-supported oxides:: A general and long-ranged phenomenon [J].

Frondelius, Pentti ;

Hellman, Anders ;

Honkala, Karoliina ;

Hakkinen, Hannu ;

Gronbeck, Henrik .

PHYSICAL REVIEW B, 2008, 78 (08)

[6]

GRONBECK H, 2006, J PHYS CHEM B, V110, P10268

[7] Gas-phase catalytic oxidation of CO by Au2- [J].

Häkkinen, H ;

Landman, U .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (39) :9704-9705

[8] Activation of Al2O3 by a long-ranged chemical bond mechanism [J].

Hellman, Anders ;

Groenbeck, Henrik .

PHYSICAL REVIEW LETTERS, 2008, 100 (11)

[9] A fast and robust algorithm for Bader decomposition of charge density [J].

Henkelman, Graeme ;

Arnaldsson, Andri ;

Jonsson, Hannes .

COMPUTATIONAL MATERIALS SCIENCE, 2006, 36 (03) :354-360

[10] Gold catalysts: Towards sustainable chemistry [J].

Ishida, Tamao ;

Haruta, Masatake .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (38) :7154-7156