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

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

1.
State Key Laboratory for Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China

Corresponding author: Gang Fu, Huilin Wan,
Received Date: 2 April 2015
Available Online: 17 June 2015
Fund Project: 国家自然科学基金(21373167, 21133004) (21373167, 21133004) 教育部创新团队发展计划(IRT_14R31) (IRT_14R31)

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.
- Density functional theory,
- Selective oxidation,
- Light alkanes,
- H atom abstraction,
- Vanadium/Phosphorus mixed oxide,
- Cluster model
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