Phosphonic acid adsorption at the TiO2 anatase (1 0 1) surface investigated by periodic hybrid HF-DFT computations

Surface Science

Volumn 582, Issue 1-3, 2005, Pages 49-60

  Nilsing, Mattias ^a   Lunell, Sten ^a   Persson, Petter ^a   Ojamäe, Lars ^b  

^a UPPSALA UNIVERSITY   (Sweden)

^b LINKÖPING UNIVERSITY   (Sweden)

Author keywords

Ab initio quantum chemical methods and calculations; Chemisorption; Density functional calculations; Models of surface chemical reactions; Phosphorus; Surface electronic phenomena (work function, surface potential, surface states, etc.); Titanium oxide

Indexed keywords

ADSORPTION; CHEMICAL REACTIONS; CHEMISORPTION; MATHEMATICAL MODELS; ORGANIC ACIDS; PHOSPHORUS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SINGLE CRYSTALS;

AD INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS; DENSITY FUNCTIONAL CALCULATIONS; MODELS OF SURFACE CHEMICAL REACTIONS; SINGLE CRYSTAL SURFACES; SURFACE ELECTRONIC PHENOMENA;

TITANIUM OXIDES;

EID: 17944373236     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.02.044     Document Type: Article

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