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dc.contributor.authorRaj, K Joseph Antony-
dc.contributor.authorPrakash, M G-
dc.contributor.authorShanmugam, R-
dc.contributor.authorKrishnamurthy, K R-
dc.contributor.authorViswanathan, B-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractMixed 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.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.50A(08) [August 2011]en_US
dc.subjectDensity functional calculationsen_US
dc.subjectSulphated iron oxideen_US
dc.subjectIron oxideen_US
dc.titleSurface acidic properties of sulphated Fe2O3-TiO2en_US
Appears in Collections:IJC-A Vol.50A(08) [August 2011]

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