First Principles Studies of Metal-Oxide Surfaces

被引：0
|
作者：
Henrik Grönbeck
机构：
[1] Chalmers University of Technology,Department of Applied Physics and Competence Centre for Catalysis
来源：
Topics in Catalysis | 2004年 / 28卷
关键词：
DFT; pseudo-potential; metal-oxide; surface; adhesion; adsorption;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The interest in first principles investigations of metal-oxide surfaces has been growing rapidly over the past 10 years. Several phenomena of vital importance for fundamental understanding of heterogeneous catalysis have been investigated, including the metal/metal-oxide interface and the interaction with adsorbates. This contribution reviews different implementations of the density functional theory frequently used in studies of metal-oxide properties. Computational results are discussed and compared to experimental data.
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页码：59 / 69
页数：10
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