CO oxidation on Pt(111): An ab initio density functional theory study

被引：698

作者：

Alavi, A ^{[1
]}

Hu, PJ

Deutsch, T

Silvestrelli, PL

Hutter, J

机构：

[1] Queens Univ Belfast, Sch Phys & Mat, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland

[2] Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland

[3] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 80卷 / 16期

关键词：

D O I：

10.1103/PhysRevLett.80.3650

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

CO oxidation on Pt(111) is studied with ab initio density functional theory. The low energy pathway and transition state for the reaction are identified. The key event is the breaking of an O-metal bond prior to the formation of a chemisorbed CO2 molecule. The pathway can be rationalized in terms of competition of the O and C atoms for bonding with the underlying surface, and the predominant energetic barrier is the strength of the O-metal bond.

引用

页码：3650 / 3653

页数：4

共 22 条

[11]

LANGMUIR I, 1921, T FARADAY SOC, V17, P621

[12]

Peden C. H. F., 1992, SURFACE SCI CATALYSI

[13]

PERDEW JP, 1986, PHYS REV B, V34, P7406, DOI 10.1103/PhysRevB.34.7406

[14] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS [J].

PERDEW, JP .

PHYSICAL REVIEW B, 1986, 33 (12) :8822-8824

[15] EFFICIENT FOCK MATRIX DIAGONALIZATION BY A KRYLOV-SPACE METHOD [J].

POLLARD, WT ;

FRIESNER, RA .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (09) :6742-6750

[16] A REACTIVE OXYGEN ADLAYER ON CU(110) AT 100-K [J].

SASAKI, T ;

SUEYOSHI, T ;

IWASAWA, Y .

SURFACE SCIENCE, 1994, 316 (03) :L1081-L1087

[17] Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO+1/2O(2)->CO2 [J].

Stampfl, C ;

Scheffler, M .

PHYSICAL REVIEW LETTERS, 1997, 78 (08) :1500-1503

[18] A comparison of the dynamics of CO oxidation by oxygen atoms and molecules on Pt and Pd surfaces [J].

Wei, C ;

Haller, GL .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (02) :810-824

[19] Atomic and macroscopic reaction rates of a surface-catalyzed reaction [J].

Wintterlin, J ;

Volkening, S ;

Janssens, TVW ;

Zambelli, T ;

Ertl, G .

SCIENCE, 1997, 278 (5345) :1931-1934

[20] Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111} [J].

Yeo, YY ;

Vattuone, L ;

King, DA .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (01) :392-401

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