Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
57389 | Catalysis Today | 2008 | 5 Pages |
Abstract
A periodic model has been selected to model the structure and reducibility of vanadia/titania catalysts and the effect of alkali doping for Li, Na and K. Alkali interact with both the surface vanadia units and the support. The calculated changes on vanadia structure are consistent with the changes evidenced by Raman spectroscopy. Reducibility is modeled by adsorption of one hydrogen atom, forming hydroxyl groups with the bridging V–O–Ti present in the model. The adsorption energy decreases in the series Li > Na > K, in agreement with experimental TPR results.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
Anna E. Lewandowska, Mònica Calatayud, Enrique Lozano-Diz, Christian Minot, Miguel A. Bañares,