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Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures
E. Lundgren, A. Stierle, M. Todorova +7
The oxidation of the Pd(100) surface at oxygen pressures in the 10^-6 to 10^3 mbar range and temperatures up to 1000 K has been studied in-situ by surface x-ray diffraction (SXRD).…
On the thermodynamic stability of PdO surfaces
Jutta Rogal, Karsten Reuter, Matthias Scheffler
As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of…
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…
Oxide formation at the surface of late 4d transition metals: Insights from first-principles atomistic thermodynamics
Karsten Reuter, Matthias Scheffler
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 a…
Effect of a humid environment on the surface structure of RuO2(110)
Qiang Sun, Karsten Reuter, Matthias Scheffler
Combining density-functional theory and thermodynamics we compute the phase diagram of surface structures of rutile RuO2 (110) in equilibrium with water vapor in the complete range…
Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO2
Karsten Reuter, Matthias Scheffler
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic the…