Document Detail


Development of realistic models for Double Metal Cyanide catalyst active sites.
MedLine Citation:
PMID:  17564730     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Realistic molecular models of one and two-centre catalytic active sites originating from the cleavage of a precursor material known to give rise to an active double metal cyanide catalyst are described. Via periodic density functional calculations the structure of the proposed catalytic sites are shown to be dependent on electrostatic and structural relaxation processes occurring at the surfaces of the precursor material. It is shown how these effects may be adequately captured by small molecular models of the active sites. The general methodology proposed should provide a computationally efficient basis for detailed future studies into catalytic reactions over double metal cyanide materials.
Authors:
Jacek C Wojdeł; Stefan T Bromley; Francesc Illas; Jacobus C Jansen
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2007-06-13
Journal Detail:
Title:  Journal of molecular modeling     Volume:  13     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2007 Jul 
Date Detail:
Created Date:  2007-06-25     Completed Date:  2007-07-18     Revised Date:  2013-03-15    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  751-6     Citation Subset:  IM    
Affiliation:
Department de Química Física & Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona & Parc Científic de Barcelona, C/Martí i Franquès 1, 08028, Barcelona, Spain.
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MeSH Terms
Descriptor/Qualifier:
Binding Sites
Catalysis
Crystallography, X-Ray
Cyanides / chemistry*
Metals / chemistry*
Models, Chemical
Models, Molecular*
Static Electricity
Chemical
Reg. No./Substance:
0/Cyanides; 0/Metals

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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