A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules

Surface Science

Volumn 652, Issue , 2016, Pages 163-171

  Chen, Hsin Yi Tiffany ^a   Tosoni, Sergio ^a   Pacchioni, Gianfranco ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Acid base properties; CO and CO2 adsorption; Density functional theory; Oxide surfaces; Vibrational frequencies

Indexed keywords

ADSORPTION; BINDING ENERGY; CARBON DIOXIDE; CARBONATES; DENSITY FUNCTIONAL THEORY; INFRARED IMAGING; MOLECULES; PROBES; TITANIUM DIOXIDE; VIBRATIONAL SPECTRA; ZIRCONIA;

ACIDIC PROPERTIES; ADSORPTION ENERGIES; CO2 ADSORPTION; COMPARATIVE STUDIES; OXIDE SURFACE; STRETCHING FREQUENCY; SURFACE CARBONATES; VIBRATIONAL SHIFT;

ZIRCONIUM;

EID: 84959200774     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2016.02.008     Document Type: Article

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