Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: Influence of method, model size, and structural constraints

Chemistry - A European Journal

Volumn 7, Issue 6, 2001, Pages 1295-1303

  Boronat, Mercè ^a   Zicovich Wilson, Claudio M ^a   Viruela, Pedro ^b   Corma, Avelino ^a  

^a UNIVERSITAT POLITÈCNICA DE VALÈNCIA   (Spain)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

ab initio calculations; Cluster models; Density functional calculations; Heterogeneous catalysis; Zeolites

Indexed keywords

ACTIVATION ENERGY; CATALYSIS; CATALYSTS; ELECTROSTATICS; ZEOLITES;

ELECTROSTATIC EFFECTS;

ETHERS;

ACID; ETHYLENE; ZEOLITE;

ARTICLE; CALCULATION; CATALYSIS; CATALYST; CHEMICAL STRUCTURE; ELECTRICITY; GEOMETRY; PROTON TRANSPORT;

EID: 0035896208     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20010316)7:6<1295::AID-CHEM1295>3.0.CO;2-S     Document Type: Article

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