• Computational study of the adsorption of carbon monoxide to the rutile titanium dioxide (110) surface 

    Castaño Beltrán, Belén (Universitat Politècnica de Catalunya / University of Aberdeen, 2008)
    Proyecto/Trabajo final de carrera
    Acceso restringido por acuerdo de confidencialidad
    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 ...