Hybrid HF-DFT Modelling of Water Adsorption on (001) Surface of Orthorhombic and Cubic SrHfO3

被引：14

作者：

Evarestov, R. A. ^{[1
]}

Bandura, A. V. ^{[1
]}

Blokhin, E. N. ^{[1
]}

机构：

[1] St Petersburg State Univ, Dept Quantum Chem, St Petersburg 198504, Russia

来源：

INTEGRATED FERROELECTRICS | 2009年 / 108卷

基金：

俄罗斯基础研究基金会;

关键词：

Hybrid HF-DFT calculations; water adsorption; water dissociation; strontium hafnate; 1ST-PRINCIPLES; ZIRCONIA; EXCHANGE; SRTIO3;

D O I：

10.1080/10584580903324048

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The results of the first-principles simulations of water adsorption on (001) surface of both cubic and orthorhombic phases of SrHfO3 crystal are presented. The dissociative and molecular water adsorption is investigated. The role of geometrical and chemical-bonding factors in the relative stability of different adsorption structures is discussed. A symmetry reducing from cubic to orthorhombic is shown to provide more optimal mutual orientation of adsorbate species thus increasing the water adsorption energy on the orthorhombic crystal compared with the cubic one.

引用

页码：37 / 45

页数：9

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