DFT study of carboxylic acids modes of adsorption on rutile TiO2(0 1 1) surfaces

Surface Science

Volumn 602, Issue 24, 2008, Pages 3688-3695

  McGill, P R ^a   Idriss, H ^a  

^a UNIVERSITY OF AUCKLAND   (New Zealand)

Author keywords

Acetic acid; Adsorption energy; Bidentate; Density functional theory (DFT); Density of state (DOS); Formic acid; L wdin population analysis; TiO2(0 1 1) surface

Indexed keywords

ACETIC ACID; ACIDS; ADSORPTION; ATOMIC PHYSICS; ATOMS; CARBOXYLATION; CARBOXYLIC ACIDS; CATALYST ACTIVITY; CHEMICAL BONDS; FORMIC ACID; HYDROCARBONS; ORGANIC ACIDS; OXIDE MINERALS; OXYGEN; PHOTODISSOCIATION; PRASEODYMIUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; TITANIUM OXIDES;

ACETATE SPECIES; ADSORPTION ENERGY; BIDENTATE; CLOSE PROXIMITIES; DENSITY OF STATE (DOS); DENSITY OF STATES; DFT STUDIES; DISSOCIATIVE ADSORPTIONS; DOUBLE BONDS; FORMATE SPECIES; METHYL GROUPS; MONODENTATE; OXYGEN ATOMS; RECONSTRUCTED SURFACES; RUTILE TIO; SURFACE HYDROXYLS; TI ATOMS; TIO2(0 1 1) SURFACE;

DENSITY FUNCTIONAL THEORY;

EID: 57149110001     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.10.010     Document Type: Article

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