Lithium trapping by excess oxygen in WO3:: A first-principles study

被引：6
作者：
de Wijs, GA
de Groot, RA
机构：
[1] Catholic Univ Nijmegen, Mat Res Inst, Fac Sci, NL-6525 ED Nijmegen, Netherlands
[2] Univ Groningen, Chem Phys Lab, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands
来源：
PHYSICAL REVIEW B | 2000年 / 62卷 / 03期
关键词：
D O I：
10.1103/PhysRevB.62.1508
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The process of lithium trapping by excess oxygen atoms in both crystalline and amorphous WO3 is studied by first-principles calculations. In both materials, the excess oxygen is incorporated in the bonding network by a peroxide-type bond. In both c-WO3 and a-WO3, breaking of this bond makes oxygen states available for the accommodation of the Li electrons. However, only in a-WO3 is this mechanism accompanied by a strong reduction in total energy as this material has the flexibility to accommodate (incorporate) the extra O2- ion.
引用
收藏
页码：1508 / 1511
页数：4
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