Abstract:
: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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Wojdeł JC,Bromley ST,Illas F,Jansen JCdoi
10.1007/s00894-007-0218-3subject
Has Abstractpub_date
2007-07-01 00:00:00pages
751-6issue
6-7eissn
1610-2940issn
0948-5023journal_volume
13pub_type
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