NDLI: Microcalorimetric, FTIR, and DFT studies of the adsorption of isobutene on silica

Content Provider	Springer Nature Link
Author	Natal Santiago, M.A. de Pablo, J.J. Dumesic, J.A.
Copyright Year	1997
Abstract	Microcalorimetric measurements, infrared spectroscopic studies(FTIR), and quantum-chemical calculations based on density-functional theory(DFT) were made of the interactions of isobutene with silica at 300 K. On the basis of DFT calculations and FTIR spectra, most of isobutene adsorbs reversibly on silica at 300 K, involving the interaction of the π-bond with hydroxyl groups on the surface. The average energy of these interactions is ~45kJ/mol at a surface coverage of ~400 μmol of isobutene per gram of silica. The formation of butoxy and 2-methyl-1-propoxy species upon reaction of isobutene with silanol groups appears to be limited kinetically at 300 K. While the enthalpies of formation of these species from gaseous isobutene and silanol groups are calculated to be -55 and -40 kJ/mol, respectively, the activation energies for the formation of these species from adsorbed isobutene are estimated from DFT to be 172 and 226 kJ/mol, respectively. These high activation barriers are caused by the required localization of positive charge in the corresponding transition states, which is made difficult by the weak acidity of silica. Minor amounts of surface butoxy might form on silica at 300K, perhaps on defect or impurity sites, and these species may be responsible for the higher heats of adsorption (56±2 kJ/mol) measured at low surface coverages on silica.
Starting Page	119
Ending Page	128
Page Count	10
File Format	PDF
ISSN	1011372X
Journal	Catalysis Letters
Volume Number	47
Issue Number	2
e-ISSN	1572879X
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	1997-01-01
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical Chemistry Industrial Chemistry/Chemical Engineering Catalysis Pharmacy
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

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