3 papers
cond-mat.mtrl-sci2009
First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies
Sebastian Matera, Karsten Reuter
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description…
cond-mat.mtrl-sci2004
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…
cond-mat.mtrl-sci2003
Hydrogen adsorption at RuO2(110)
Qiang Sun, Karsten Reuter, Matthias Scheffler
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surf…