LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3

被引：8

作者：

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

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

机构：

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

来源：

SOLID STATE IONICS | 2011年 / 188卷 / 01期

关键词：

Y-doped BaZrO3; Surface defect structure; Water adsorption; Water dissociation; Proton incorporation; Hybrid HF-DFT calculations; AB-INITIO; CONDUCTION; DIFFUSION; CRYSTALS; HYDROGEN; SRHFO3; SRZRO3; OXIDES; BACEO3;

D O I：

10.1016/j.ssi.2010.09.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The different ways of water molecule adsorption were simulated at (001) ZrO2-terminated surfaces of Y-doped BaZrO3 using hybrid HF-DFT method. The water adsorption energies were calculated after the full optimization of atomic positions within the water-slab systems. The proton releasing and hydroxyl group formation was established as result of the exothermic water molecule dissociation. The most favorable proton positions in the surface layers of Y-doped BaZrO3 were specified. To study the proton diffusion from surface to the deeper layers, the energy barriers were estimated for the proton jumping from one oxygen atom to another. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：25 / 30

页数：6

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