NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory

Journal of Molecular Catalysis A: Chemical

Volumn 221, Issue 1-2, 2004, Pages 155-162

  Ferullo, Ricardo M ^a   Castellani, Norberto J ^a  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

Author keywords

Cu catalysts; Cu SiO2; Density functional theory; Metal support interaction; NCO adsorption

Indexed keywords

ADSORPTION; BONDING; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION; SILICA;

ABSORBATES; SURFACE DEFECTS;

COPPER COMPOUNDS;

COPPER; COPPER COMPLEX; DIMER; ISOCYANATE; SILICON DIOXIDE;

ADSORPTION; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL INTERACTION; CLUSTER ANALYSIS; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; EXPERIMENTATION; SURFACE CHARGE; SURFACE PROPERTY;

EID: 4544251299     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2004.06.027     Document Type: Article

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