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Dissociation of O2 at Al(111): The Role of Spin Selection Rules
Joerg Behler, Bernard Delley, Soenke Lorenz +2
A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the di…
Nanometer and sub-nanometer thin oxide films at surfaces of late transition metals
Karsten Reuter
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surfa…
The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics
Karsten Reuter, Daan Frenkel, Matthias Scheffler
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The und…
Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions
Karsten Reuter, Catherine Stampfl, Matthias Scheffler
Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials sci…