1. A theoretical study of co chemisorption at {001} surfaces of non-defective and doped MgO
- Author
-
W.C. Mackrodt and E.A. Colbourn
- Subjects
Inorganic chemistry ,Binding energy ,Doping ,Ab initio ,Surfaces and Interfaces ,Condensed Matter Physics ,Surfaces, Coatings and Films ,Metal ,Condensed Matter::Materials Science ,Paramagnetism ,chemistry.chemical_compound ,chemistry ,Chemisorption ,Condensed Matter::Superconductivity ,visual_art ,Physics::Atomic and Molecular Clusters ,Materials Chemistry ,Cluster (physics) ,visual_art.visual_art_medium ,Physical chemistry ,Condensed Matter::Strongly Correlated Electrons ,Carbon monoxide - Abstract
Ab initio cluster calculations are reported for the interaction of CO with non-defective planar and non-planar {001} surfaces of MgO and surfaces doped with Li+, Na+, Cu+, Cu2+, Zn2+ and Al3+. Fully relaxed surface structures are obtained from atomistic simulations. Of particular concern are the binding energies of CO to the surface and the calculated charge-transfer both of which are relevant to the formation of paramagnetic anionic species which have been observed experimentally.
- Published
- 1984