Embedded cluster (QM/MM) investigation of C6 diene cyclization in HZSM-5

Journal of Catalysis

Volumn 230, Issue 2, 2005, Pages 440-463

  Joshi, Yogesh V ^a   Thomson, Kendall T ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

Aromatization; Br nsted acid site; Cyclization; DFT; Embedded cluster model; HZSM 5; QM MM ONIOM method; Zeolite

Indexed keywords

ACTIVATION ENERGY; CHEMISORPTION; COMPLEXATION; COMPUTATIONAL METHODS; METHANE; REACTION KINETICS;

CYCLIZATION; DENSITY FUNCTIONAL THEORY (DFT); EMBEDDED CLUSTERS; SECONDARY ALKOXIDES;

OLEFINS;

ALKADIENE; ALKENE; CARBON; HEXANE; XYLENE; ZEOLITE;

AROMATIZATION; ARTICLE; CALCULATION; CLUSTER ANALYSIS; CYCLIZATION; DEHYDROGENATION; DESORPTION; ENERGY; GEOMETRY; REACTION ANALYSIS;

EID: 14344253278     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcat.2004.12.016     Document Type: Article

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