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

doi:10.1016/S1872-2067(15)60905-6

Abstract

Abstract:

We carried out DFT calculations on the activation of C-H bonds on V/P mixed oxides. A set of oxo clusters, V₄_-xP_xO₁₀ (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.

Key words: Density functional theory, Selective oxidation, Light alkanes, H atom abstraction, Vanadium/Phosphorus mixed oxide, Cluster model

Gang Fu, Ruming Yuan, Pei Wang, Huilin Wan. DFT studies on the activation of C-H bonds on V/P mixed oxides[J]. Chinese Journal of Catalysis, 2015, 36(9): 1528-1534.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(15)60905-6

https://www.cjcatal.com/EN/Y2015/V36/I9/1528

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