On the formation of titanyl (Ti[double bond, length half m-dash]O) groups in mesoporous and microporous titanosilicate catalysts: a computational study

Abstract

Density functional theory calculations are reported which suggests that titanyl groups, Ti^IV[double bond, length half m-dash]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.

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