Abstract
A quantum-chemical cluster model has been proposed which provides an adequate description of electronic charge on differently coordinated aluminium atoms both in the bulk and on the surface of γ-Al2O3. It also describes Lewis acidity of the surface aluminium atoms characterized by (a) the energy of interaction with electron donor molecules, (b) position of the local acceptor energy levels and (c) atomic charge. The model empolys the semi-empirical MO CNDO/2 method in a standard parametrisation. Geometrical optimisation of surface atoms is shown to be important for the electronic modelling properties of Lewis-acid sites.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.