Theoretical proposal: a tunable heterogeneous catalyst

摘要

First principle calculations predict that the massive surface reconstruction of cubic alumina can be switched on or off by controlling the bulk Ii content and temperature. In one state the surface contains highly valence unsaturated Al atoms, the sourer of surface acidity central to catalysis. In the other state, these Al atoms bury themselves below the surface, giving a weaker surface acidity and a softer catalyst. These results evince a surface catalytic activity of alumina that can be tuned by switching between these two modes, opening the way for tunable heterogeneous catalysis. (C) 2000 Elsevier Science B.V. All rights reserved. References: 26