DFT characterization of coverage dependent molecular water adsorption modes on α-Al2O3(0 0 0 1)

Surface Science

Volumn 602, Issue 1, 2008, Pages 268-275

  Ranea, Víctor A ^a,c   Schneider, William F ^b   Carmichael, Ian ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

^b University of Notre Dame   (United States)

^c INSTITUTO DE INVESTIGACIONES FISICOQUÍMICAS TEÓRICAS Y APLICADAS INIFTA   (Argentina)

Author keywords

Adsorption; Aluminium oxide; Density functional calculations; Water

Indexed keywords

ALUMINUM COMPOUNDS; BINDING ENERGY; MOLECULAR DYNAMICS; RELAXATION PROCESSES; WATER ABSORPTION;

DRY SURFACE; O ATOM; SURFACE OXYGEN; WATER MOLECULE;

DENSITY FUNCTIONAL THEORY;

EID: 37649021195     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.10.029     Document Type: Article

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