140 citations · 421 across the 5 of their papers we have counts for
8 papers · 1 filter
CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study
Jutta Rogal, Karsten Reuter, Matthias Scheffler
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years.…
Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)
Michael Rieger, Jutta Rogal, Karsten Reuter
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programme…
CO oxidation at Pd(100): A first-principles constrained thermodynamics study
Jutta Rogal, Karsten Reuter, Matthias Scheffler
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to under…
First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)
Jutta Rogal, Karsten Reuter, Matthias Scheffler
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representat…
Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces
Yongsheng Zhang, Jutta Rogal, Karsten Reuter
We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces…
Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
Adam Kiejna, Georg Kresse, Jutta Rogal +3
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a…