Modelling catalyst surfaces using DFT cluster calculations

International Journal of Molecular Sciences

Volumn 10, Issue 10, 2009, Pages 4310-4329

  Czekaj, Izabela ^a   Wambach, Jörg ^a   Kröcher, Oliver ^a  

^a PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

Cluster model; DFT; In situ DRIFTS; In situ XPS; Metal support interactions; Reaction mechanism

Indexed keywords

ALUMINUM OXIDE; ISOCYANATE; METAL OXIDE; TITANIUM DIOXIDE; TUNGSTEN DERIVATIVE; VANADIUM DERIVATIVE;

CATALYST; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIFFUSE REFLECTANCE SPECTROSCOPY; REVIEW; X RAY PHOTOELECTRON SPECTROSCOPY;

CLUSTER MODEL; DFT; IN SITU DRIFTS; IN SITU XPS; METAL-SUPPORT INTERACTIONS; REACTION MECHANISM;

CATALYSIS; CYANATES; METALS; MODELS, CHEMICAL; OXIDES; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 71649115538     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms10104310     Document Type: Review

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