A computational study on heteroatom distribution in zeotype materials

Microporous and Mesoporous Materials

Volumn 158, Issue , 2012, Pages 175-179

  Zokaie, Mahsa ^a   Olsbye, Unni ^a   Lillerud, Karl P ^a   Swang, Ole ^a,b  

^a UNIVERSITY OF OSLO   (Norway)

^b SINTEF MATERIALS AND CHEMISTRY   (Norway)

Author keywords

Chabazite; Dempsey's rule; DFT (Density Functional Theory); Heteroatoms; Molecular mechanics

Indexed keywords

ACID SITE; ACIDIC PROTON; BRONSTED ACIDS; CHA TOPOLOGY; CHABAZITE; COMPUTATIONAL STUDIES; DEMPSEY'S RULE; DFT (DENSITY FUNCTIONAL THEORY); HETEROATOMS; MAXIMUM DISTANCE; NEAREST NEIGHBORS; NEGATIVE CORRELATION; NOVEL INTERPRETATION; RELATIVE STABILITIES; SAPO-34; SPECTROSCOPIC STUDIES; STABLE CONFIGURATION; ZEOTYPE;

MOLECULAR MECHANICS; SPECTROSCOPIC ANALYSIS;

DENSITY FUNCTIONAL THEORY;

EID: 84859627915     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2012.03.005     Document Type: Article

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