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.
Reconstructed DMC [100]-surface: electrostatic potential mapped on charge density isosurface
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This research has been financed by Shell Chemicals, Amsterdam as a part of “Application of Molecular Modeling to Catalysis Development” project.
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This work has been originally presented on the Modelling and Design of Molecular Materials conference in Wrocław, Poland.
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Wojdeł, J.C., Bromley, S.T., Illas, F. et al. Development of realistic models for Double Metal Cyanide catalyst active sites. J Mol Model 13, 751–756 (2007). https://doi.org/10.1007/s00894-007-0218-3
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DOI: https://doi.org/10.1007/s00894-007-0218-3