Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates

Computational Materials Science

Volumn 39, Issue 3, 2007, Pages 587-592

  Fernandez E M ^a   Eglitis, R I ^b   Borstel, G ^b   Balbas L C ^a  

^a UNIVERSITY OF VALLADOLID   (Spain)

^b UNIVERSITY OF OSNABRÜCK   (Germany)

Author keywords

Adsorption; Alumina; Cluster; DFT; Surface; Water

Indexed keywords

ADSORPTION; ALUMINUM COMPOUNDS; AMORPHOUS MATERIALS; BINDING ENERGY; DIFFERENTIAL EQUATIONS; OXYGEN; RELAXATION PROCESSES;

ALUMINA SURFACES; COULOMB CORRELATIONS; KOHN-SHAM BINDING ENERGY; RELAXATION EFFECTS;

WATER;

EID: 34247156703     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2006.08.010     Document Type: Article

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