Development of realistic models for Double Metal Cyanide catalyst active sites
| Autor: | Jacek C. Wojdeł, Stefan T. Bromley, Francesc Illas, Jacobus C. Jansen |
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| Rok vydání: | 2007 |
| Předmět: |
Models
Molecular Binding Sites Cyanides Future studies Molecular model Cyanide Static Electricity Organic Chemistry Relaxation (NMR) Inorganic chemistry Double metal Crystallography X-Ray Cleavage (embryo) Catalysis Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Models Chemical Computational Theory and Mathematics chemistry Metals Computational chemistry Static electricity Physical and Theoretical Chemistry |
| Zdroj: | Journal of Molecular Modeling. 13:751-756 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-007-0218-3 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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