Quantum origin of the oxygen storage capability of ceria
Quantum origin of the oxygen storage capability of ceria
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DOI：
10.1103/physrevlett.89.166601
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发表时间：
2002-10-14
影响因子：
8.6
通讯作者：
Johansson, B
中科院分区：
文献类型：
--
作者：
Skorodumova, NV;Simak, SI;Johansson, B
基于第一原理量子力学模拟，解释了二氧化铈储存、释放和运输氧气的非凡能力背后的微观机制。计算了不同局部环境下二氧化铈中的氧空位形成能。与氧空位形成和迁移相关的可逆 CeO2-Ce2O3 还原转变与电子局域化的量子过程直接耦合。
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.