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

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