Modifying the barriers for oxygen-vacancy migration in fluorite-structured CeO2 electrolytes through strain: a computer simulation study

被引：141

作者：

De Souza, Roger A. ^{[1
]}

Ramadan, Amr ^{[1
]}

Hoerner, Stefanie ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52056 Aachen, Germany

来源：

ENERGY & ENVIRONMENTAL SCIENCE | 2012年 / 5卷 / 01期

关键词：

YTTRIA-STABILIZED ZIRCONIA; INDUCED PHASE-TRANSFORMATION; COLOSSAL IONIC-CONDUCTIVITY; SOLID OXIDE ELECTROLYTE; DOPED CERIA; GRAIN-BOUNDARIES; FUEL-CELLS; TRANSPORT; CONDUCTORS; DIFFUSION;

D O I：

10.1039/c2ee02508f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Static lattice simulation techniques were used to examine the effect of strain on oxygen-vacancy migration in the fluorite-structured oxygen-ion conducting electrolyte CeO2. Activation energies for vacancy migration, Delta E-mig, were calculated as a function of isotropic and biaxial strain. In both cases, significant modification of the energetic barriers for oxygen-vacancy migration was found. Analysis of the data yields the activation volumes, Delta V-mig, and activation enthalpies, Delta H-mig. Simple comparisons based on the calculated data suggest that a biaxial, tensile strain of 4% may increase the in-plane conductivity at T = 500 K by close to four orders of magnitude. Enhancement of the oxygen-ion conductivity of an oxide heterostructure through space-charge effects is also discussed.

引用

页码：5445 / 5453

页数：9

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