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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…
Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the int…
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
Extensive density-functional theory calculations, and taking into account temperature and pressure, affords a comprehensive picture of the behavior and interaction of oxygen and Ag…
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…