ON THE FORMATION OF TITANYL (TI=O) GROUPS IN MESOPOROUS AND MICROPOROUS TITANOSILICATE CATALYSTS - A COMPUTATIONAL STUDY

Density functional theory calculations are reported which suggests tha t titanyl groups, Ti-IV=O, can form by relatively low energy pathways in titanium(IV) silicate catalysts, thereby providing a possible route to the active oxygen donating site responsible for partial oxidation reactions in these materials.