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- W227644417 abstract "Calculations based on density functional theory (DFT) have been used to study theadsorption of carbon monoxide molecule on the TiO2 rutile (110) surface. The bulk modulus,the surface energy and the cohesive energy have been also calculated. The results obtainedare similar to those found in other experiments. The surface energy has been calculated witha three slab model with different layers relaxed, included the full relaxation of all atomicpositions. Also, the electronic structure of the adsorption of the CO molecule on the TiO2rutile (110) three layers slab has been studied.The original topic proposed for this work was to study the adsorption of carbon monoxide,ethanol and benzoic acid molecules on the TiO2 rutile (110) surface. But the study of theadsorption of ethanol and benzoic acid molecules could not be done due to the lack of timeand computation problems. But some initial calculations with those molecules have beendone, like the geometry optimization. It must be studied the benzoic acid with two differentrotations: with the benzene and the carboxylic acid in the same plane and forming a 90°plane." @default.
- W227644417 created "2016-06-24" @default.
- W227644417 creator A5008098093 @default.
- W227644417 date "2008-01-01" @default.
- W227644417 modified "2023-09-27" @default.
- W227644417 title "Computational study of the adsorption of carbon monoxide to the rutile titanium dioxide (110) surface" @default.
- W227644417 hasPublicationYear "2008" @default.
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