期刊
CATALYSIS TODAY
卷 139, 期 3, 页码 209-213出版社
ELSEVIER
DOI: 10.1016/j.cattod.2008.04.049
关键词
DFT; Alkali; Vanadia-titania; In situ Raman; Operando
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. (C) 2008 Elsevier B.V. All rights reserved.
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