title: Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory.
abstract: The first step in the mechanism of n-butane oxidative dehydrogenation (ODH) on a V4O10 cluster and V4O10 supported SBA-15 is examined using DFT method. The activation and adsorption energies, oxidation state of V atoms are calculated. Over V4O10 the obtained results indicate that the activation of C-H bond of methylene group can occur at both the terminal and the bridging oxygen atoms with similar barrier (21.5-22.5 kcal mol(-1)). The role of SBA-15 (with and without modification by Al) in n-butane adsorption step has been studied in detail. SBA-15 itself has mild effect on the reaction process, but the substitution of silicon atoms by aluminum atoms results in an active supporter for V2O5 in ODH reaction. In that, the ratio of Si/Al will decide the direction of initial interaction steps between n-butane and catalyst surface and it will result in the selectivity of the reaction products.
authors: Department of Chemistry and Laboratory of Kinetics and Catalysis, Hanoi National University of Education, Hanoi, Vietnam. hann@hnue.edu.vn
authors: Nguyen Ngoc
authors: NN
authors: Ha
authors: Ngo Duc
authors: ND
authors: Huyen
authors: Le Minh
authors: le M
authors: Cam
references: J Phys Chem B. 2005 Feb 24;109(7):2793-800
references: 16851289
references: J Chem Phys. 2006 Dec 21;125(23):234104
references: 17190544
references: J Phys Chem B. 2006 Apr 27;110(16):8363-71
references: 16623521
references: Chem Cent J. 2010 Feb 11;4:3
references: 20181222
references: J Am Chem Soc. 2007 Oct 31;129(43):13270-6
references: 17924630
references: Phys Rev Lett. 1996 Oct 28;77(18):3865-3868
references: 10062328
references: J Chem Phys. 2006 Oct 28;125(16):164318
references: 17092084
references: Interdiscip Sci. 2009 Dec;1(4):308-14
references: 20640810
references: J Am Chem Soc. 2006 Aug 30;128(34):11114-23
references: 16925429