DFT calculations of carbon monoxide adsorbed on anatase TiO 2 (101) and (001) surfaces: Correlation between the binding energy and the CO stretching frequency

Molecular Simulation

Volumn 39, Issue 3, 2013, Pages 245-249

  Scaranto, Jessica ^a   Giorgianni, Santi ^a  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

Author keywords

adsorption; anatase surfaces; binding energy; CO stretching frequency; density functional theory

Indexed keywords

ADSORBED CO; ANATASE SURFACES; ANATASE TIO; CO STRETCHING FREQUENCIES; COMPUTATIONAL LEVEL; DFT CALCULATION; EXPERIMENTAL DATUM; LEWIS ACIDITY; LINEAR CORRELATION; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; SURFACE COVERAGES; TWO PARAMETER;

ADSORPTION; BINDING ENERGY; CARBON MONOXIDE; DENSITY FUNCTIONAL THEORY; MONOLAYERS;

TITANIUM DIOXIDE;

EID: 84873577371     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.717283     Document Type: Article

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