Theoretische Untersuchungen metallischer Oberflächen für die Wasserstoffchemie

Properties of the metal-water interface have been addressed by periodic density functional theory calculations, in particular with respect to the electronic and geometric structures of water bilayers on several transition metal surfaces. The structure and the vibrational spectra of water bilayers at room temperatures have been studied performing ab initio molecular dynamics simulations. In order to model varying electrode potentials, an explicite counter electrode has been implemented in a periodic density functional theory code, and first preliminary results using this implementation will be presented