V-P复合氧化物上C-H键活化的密度泛函研究.pdfVIP

Chinese Journal of Catalysis 36 (2015) 1528–1534 催化学报 2015年 第36卷 第9期 | a v a i l a b l e a t w w w . s c i e n c e d i r e c t . c o m j o u r n a l h o m e p a g e : w w w . e l s e v i e r . c o m / l o c a t e / c h n j c Article (Special Issue for Excellent Research Work in Recognition of Scientists Who Are in Catalysis Field in China) DFT studies on the activation of C–H bonds on V/P mixed oxides # Gang Fu *, Ruming Yuan, Pei Wang, Huilin Wan State Key Laboratory for Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China A R T I C L E I N F O A B S T R A C T Article history: We carried out DFT calculations on the activation of C–H bonds on V/P mixed oxides. A set of oxo Received 2 April 2015 clusters, V P O (x = 0–4), used as model catalysts showed that the PO–H bond was stronger than 4x x 10 Accepted 17 June 2015 the VO–H bond and the proton was preferentially bonded to the P=O bond. However, for