DFT modeling of the hydrolysis of isocyanic acid over the TiO2 anatase (1 0 1) surface: Adsorption of HNCO species

Surface Science

Volumn 600, Issue 24, 2006, Pages 5158-5167

  Czekaj, Izabela ^a   Piazzesi, Gaia ^a   Kröcher, Oliver ^a   Wokaun, Alexander ^a  

^a PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

Anatase structure; Cluster model; DFT; Electronic structure; HNCO; Isocyanic acid; NCO; TiO2 (1 0 1) surface; Titanium dioxide

Indexed keywords

ADSORPTION; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; HYDROLYSIS; PROBABILITY DENSITY FUNCTION; TITANIUM DIOXIDE;

ANATASE STRUCTURE; CLUSTER MODELS; ISOCYANIC ACID; MOLECULAR ADSORPTION; OXYGEN VACANCY;

ORGANIC ACIDS;

EID: 33845219069     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2006.08.037     Document Type: Article

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