LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO 3

Solid State Ionics

Volumn 188, Issue 1, 2011, Pages 25-30

  Evarestov, R A ^a   Bandura, A V ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Hybrid HF DFT calculations; Proton incorporation; Surface defect structure; Water adsorption; Water dissociation; Y doped BaZrO3

Indexed keywords

ATOMIC POSITIONS; DFT METHOD; FULL OPTIMIZATION; HYBRID HF-DFT CALCULATIONS; HYDROXYL GROUPS; OXYGEN ATOM; PROTON DIFFUSION; SLAB SYSTEMS; SURFACE LAYERS; WATER ADSORPTION; WATER DISSOCIATION; WATER MOLECULE; Y-DOPED;

ADSORPTION; BARIUM COMPOUNDS; DEFECTS; DISSOCIATION; MOLECULES; OXYGEN; PROTONS; SURFACE STRUCTURE;

DEWATERING;

EID: 79955015654     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2010.09.012     Document Type: Article

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