DFT studies on the activation of C–H bonds on V/P mixed oxides

Abstract We carried out DFT calculations on the activation of C–H bonds on V/P mixed oxides. A set of oxo clusters, V 4− x P x O 10 ( x = 0–4), used as model catalysts showed that the PO–H bond was stronger than the VO–H bond and the proton was preferentially bonded to the P=O bond. However, for alkane activation, the P=O was not the active site as expected because the activation requires a large reorganization energy. In addition, the results showed that the P=O bond played a role in the activation of intermediates with a more acidic C–H bond, such as 2-butene and 2,5-dihydrofuran.