Formic acid adsorption on dry and hydrated TiO2 anatase (101) surfaces by DFT calculations

Article Abstract:

A study of the adsorption of sodium formate and formic acid on the stoichiometric anatase (101) surface is presented. Density functional calculations with a slab geometry are used.

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Characterization of the acid-base properties of the TiO2(110) surface by adsorption of amines

Article Abstract:

The adsorption of ammonia, dimethylamine, and ethylamine on stoichiometric and slightly defective TiO2(110) surfaces was studied by means of TPRS and x-ray photoelectron spectroscopy (XPS). On the stoichiometric surface, the amines adsorbed and desorbed primarily intact, with a small fraction (5-8%) nonselectively decomposing into CO, N2 and H2 in the cases of dimethylamine and ethylamine.

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Molecular chemisorption on TiO2(110): a local point of view

Article Abstract:

Research was conducted to examine the the molecular adsorption of some probe molecules, namely, CO, H2O and H2S, on a 5-fold-coordinated Ti Lewis acid site of the TiO2 rutile (110) surface using the density functional method. Results reveal that a small Ti7O9 cluster saturated with pseudo-hydrogens can realistically model the behavior of the Ti4+ Lewis acid site of the TiO2 rutile (110) surface. Findings agree with other slab calculations.

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