Density function theory study of CO adsorption on Fe3O4(111) surface

被引：73

作者：

Huang, Dong-Mei ^{[1
]}

Cao, Dong-Bo

Li, Yong-Wang

Jiao, Haijun

机构：

[1] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China

[2] Univ Rostock, Leibniz Inst Organ Katalyse, D-18059 Rostock, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 28期

关键词：

D O I：

10.1021/jp0568273

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：

Density functional theory calculations have been carried out for CO adsorption on the Fe-oct2- and Fe-tet1-terminated Fe3O4( 111) surfaces, which are considered as active catalysts in water-gas shift reaction. It is found that the on-top configurations are most stable on these two surfaces. Some bridge configurations are also stable in which the new C-O bond formed between the surface O atom and the C atom of CO. The adsorption on the Fe-oct2-termiated surface is more stable than on the Fe-tet1-terminated surface. The density of state reveals the binding mechanism of CO adsorption on the two surfaces. Our calculations have also shown that the absorbed CO can migrate from the on-top site to the bridge site or 3-fold site. The oxidation of CO via surface oxygen atoms is feasible, which is in good agreement with experimental results.

引用

页码：13920 / 13925

页数：6

共 40 条

[1] Theoretical study of the termination of the Fe3O4 (111) surface [J].

Ahdjoudj, J ;

Martinsky, C ;

Minot, C ;

Van Hove, MA ;

Somorjai, GA .

SURFACE SCIENCE, 1999, 443 (1-2) :133-153

[2] Density functional studies of molecular chemisorption on TiO2 (110) [J].

Casarin, M ;

Maccato, C ;

Vittadini, A .

APPLIED SURFACE SCIENCE, 1999, 142 (1-4) :196-199

[3] CO sensing properties of titanium and iron oxide nanosized thin films [J].

Comini, E ;

Guidi, V ;

Frigeri, C ;

Riccò, I ;

Sberveglieri, G .

SENSORS AND ACTUATORS B-CHEMICAL, 2001, 77 (1-2) :16-21

[4]

Cornell R. M., 1996, The Iron Oxides

[5] Interaction of carbon monoxide with anatase surfaces at high temperatures: Optimization of a carbon monoxide sensor [J].

Dutta, PK ;

Ginwalla, A ;

Hogg, B ;

Patton, BR ;

Chwieroth, B ;

Liang, Z ;

Gouma, P ;

Mills, M ;

Akbar, S .

JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (21) :4412-4422

[6] A THEORETICAL-STUDY OF CO ADSORPTION ON TIO2 [J].

FAHMI, A ;

MINOT, C .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1994, 478 (1-2) :67-73

[7]

Herzberg G., 1950, Molecular spectra molecular structure: Spectra of diatomic molecules, V2nd ed.

[8] Adsorption of CO on gold supported on TiO2 [J].

Iizuka, Y ;

Fujiki, H ;

Yamauchi, N ;

Chijiiwa, T ;

Arai, S ;

Tsubota, S ;

Haruta, M .

CATALYSIS TODAY, 1997, 36 (01) :115-123

[9] First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) -: Comment [J].

Illas, F ;

Pacchioni, G ;

Pelmenschikov, A ;

Pettersson, LGM ;

Dovesi, R ;

Pisani, C ;

Neyman, KM ;

Rösch, N .

CHEMICAL PHYSICS LETTERS, 1999, 306 (3-4) :202-204

[10] Studies of an Fe3O4(111) surface by low-energy ion scattering [J].

Kim-Ngan, NTH ;

Soszka, W ;

Kozlowski, A .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2004, 279 (01) :125-133

← 1 2 3 4 →