Computational study of the adsorption of carbon monoxide to the rutile titanium dioxide (110) surface
Tutor / director / evaluatorIdriss, Hicham
Document typeMaster thesis (pre-Bologna period)
Rights accessRestricted access - confidentiality agreement
Calculations based on density functional theory (DFT) have been used to study the adsorption 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 obtained are similar to those found in other experiments. The surface energy has been calculated with a three slab model with different layers relaxed, included the full relaxation of all atomic positions. Also, the electronic structure of the adsorption of the CO molecule on the TiO2 rutile (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 the adsorption of ethanol and benzoic acid molecules could not be done due to the lack of time and computation problems. But some initial calculations with those molecules have been done, like the geometry optimization. It must be studied the benzoic acid with two different rotations: with the benzene and the carboxylic acid in the same plane and forming a 90° plane.
|Plane wave dens ... 2 (110) rutile surface.pdf||Report||1.225Mb||Restricted access|