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

We carried out DFT calculations on the activation of C–H bonds on V/P mixed oxides. A set of oxo clusters, V4−xPxO10 (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.

Graphical AbstractDFT calculations on the activation of C–H bonds on V/P mixed oxides with a set of oxo clusters, V4−xPxO10 (x = 0–4), showed that the PO–H was stronger than the VO–H as the proton was preferentially bonded to the P=O bond. For alkane activation, the P=O bond was not as active as expected because the activation requires a large reorganization energy. 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.Figure optionsDownload full-size imageDownload as PowerPoint slide