Stabilities of C3-C5 alkoxide species inside H-FER zeolite: A hybrid QM/MM study

Journal of Catalysis

Volumn 231, Issue 2, 2005, Pages 393-404

  Nieminen, Ville ^a   Sierka, Marek ^b   Murzin, Dmitry Yu ^a   Sauer, Joachim ^b  

^a LABORATORY OF INDUSTRIAL CHEMISTRY AND REACTION ENGINEERING   (Finland)

^b HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Adsorbtion; Alkene; Alkoxide; Embedded cluster calculation; Ferrierite; QM MM hybrid method; Zeolite

Indexed keywords

ADSORPTION; CHEMISORPTION; DESORPTION; ENTHALPY; ISOMERIZATION; ISOMERS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; OLEFINS; QUANTUM THEORY; VAN DER WAALS FORCES; ZEOLITES;

ALKOXIDES; EMBEDDED CLUSTER CALCULATIONS; FERRIERITE; QM/MM HYBRID METHOD;

ETHERS;

EID: 16244382566     PISSN: 00219517     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcat.2005.01.035     Document Type: Article

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