Quantum origin of the oxygen storage capability of ceria

被引：681

作者：

Skorodumova, NV

Simak, SI

Lundqvist, BI

Abrikosov, IA

Johansson, B

机构：

[1] Uppsala Univ, Dept Chem Mat, SE-75121 Uppsala, Sweden

[2] Chalmers, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[3] Univ Gothenburg, SE-41296 Gothenburg, Sweden

[4] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[5] Royal Inst Technol, Dept Mat & Engn, SE-10044 Stockholm, Sweden

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 16期

关键词：

D O I：

10.1103/PhysRevLett.89.166601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The microscopic mechanism behind the extraordinary ability of ceria to store, release, and transport oxygen is explained on the basis of first-principles quantum mechanical simulations. The oxygen-vacancy formation energy in ceria is calculated for different local environments. The reversible CeO2-Ce2O3 reduction transition associated with oxygen-vacancy formation and migration is shown to be directly coupled with the quantum process of electron localization.

引用

页码：166601/1 / 166601/4

页数：4

共 28 条

[21] Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles -: art. no. 115108 [J].