Computational and EXAFS Study of the Nature of the Ti(IV) Active Sites in Mesoporous Titanosilicate Catalysts

First principles, nonlocal density functional theory (DFT) calculations within the cluster approximation have been carried out in order to model the formation of Ti active sites in the pores of mesoporous silicas by the reaction of (η5-C5H5)2TiCl2 with terminal surface silanols. In line with recent...

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Veröffentlicht in:	The journal of physical chemistry. B 1997-05, Vol.101 (21), p.4232-4237
Hauptverfasser:	Sinclair, Phillip E, Sankar, Gopinathan, Catlow, C. Richard A, Thomas, John Meurig, Maschmeyer, Thomas
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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