Summer School on Advanced Materials and Molecular Modelling with Quantum ESPRESSO

Contribution List

0. Bonding of Silanols to Oxidized Aluminum Surfaces: an insight from DFT modeling

Dr Anton Kokalj (Jožef Stefan Institute)

Poster Session

Poster

Silane based sol-gel coatings are a promising alternative for the replacement of toxic chromate conversion coatings used to protect aluminum and it’s alloys against corrosion. It is well known that sol-gel synthesis occurs via a hydrolysis/condensation mechanism and a similar mechanism is proposed for the reaction of silanols with the surface. In order to test this hypothesis a model silanol...

1. Corrosion inhibitors for aluminium investigated using integrative experimental-modeling approach: A DFT modeling study

Mr Matic Poberznik (Jozef Stefan Institute)

Poster Session

Poster

In the search for new ways of how to achieve efficient corrosion inhibition, the knowledge about the interaction between the substance acting as an inhibitor and the metallic substrate is useful. To this end, Density Functional Theory (DFT) based modeling is a convenient tool for providing new insights, hence it has been utilized to complement the experimental characterization of several...

2. Electrostatic stabilization and geometric effects lead to attractive interactions between oxygen adatoms on Aluminum surfaces

Mr Janez Kranjski (Vojvodina Kranjska)

When electronegative atoms adsorb on an electropositive metal surface, charge transfer occurs and the adatoms become negatively charged. Due to this charge accumulation, repulsive lateral interactions are expected between them, and according to the classical method of images they can be treated as dipole-dipole interactions that scale as Θ3/2, where Θ is the surface coverage of adatoms. This ...