Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using DFT reactivity descriptors

Journal of Computational Chemistry

Volumn 30, Issue 12, 2009, Pages 1946-1951

  Tielens, Frederik ^a,b  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^b CNRS   (France)

Author keywords

DFT; Fukui function; Niobium; Reactivity; Tantalum; Vanadium; Zeolites

Indexed keywords

ACID-BASE PROPERTY; BRIDGING OXYGEN; DFT; FUKUI FUNCTION; MODEL SYSTEM; REACTIVITY; REACTIVITY DESCRIPTORS; REDOX PROPERTY; ZEOLITIC MATERIALS;

NIOBIUM; OXYGEN; PROBABILITY DENSITY FUNCTION; SILICATE MINERALS; TANTALUM; TRANSITION METALS; VANADIUM; VANADIUM ALLOYS;

ZEOLITES;

NIOBIUM; OXYGEN; TANTALUM; VANADIUM; ZEOLITE;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY;

CATALYSIS; COMPUTER SIMULATION; MODELS, MOLECULAR; NIOBIUM; OXYGEN; QUANTUM THEORY; TANTALUM; VANADIUM; ZEOLITES;

EID: 68549107628     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21192     Document Type: Article

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