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Title: Surface acidic properties of sulphated Fe2O3-TiO2
Authors: Raj, K Joseph Antony
Prakash, M G
Shanmugam, R
Krishnamurthy, K R
Viswanathan, B
Keywords: Catalysis
Density functional calculations
Sulphated iron oxide
Iron oxide
Issue Date: Aug-2011
Publisher: NISCAIR-CSIR, India
Abstract: Mixed iron and titanium oxides with varying quantities of sulphate species have been prepared by sulphation of ilmenite followed by calcination. A combined approach involving DFT and DRIFT spectroscopy has been adopted to determine the appropriate structure for adsorption of pyridine on sulphated Fe2O3-TiO2 (SFT). The DRIFT spectra obtained for pyridine adsorbed SFT samples show equal number of Brønsted and Lewis acid sites. The TG-DTG analysis reveals the greater affinity for water and hydroxyl groups on SFT. Evaluation of IR frequencies for various structures based on DFT demonstrates that the adsorption of water/hydroxyl groups on S and/or Fe leads to the conversion of Lewis acid sites into Brønsted acid sites. Investigation of Mulliken charges for Fe, Ti, S and N for the pyridine adsorbed SFT structures demonstrates the preferable adsorption of pyridine on sulphur rather than on Fe.
Description: 1050-1055
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.50A(08) [August 2011]

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