Publications of Jutta Rogal

Rogal, J., K. Reuter and M. Scheffler: CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study. Physical Review B 77 (15), 155410–1-155410–12 (2008).

Rogal, J.: Catalytic oxidation at surfaces: insight from first-principles statistical mechanics. Journal of Physics: Condensed Matter 20 (6), 064240–064240 (2008).

Rieger, M., J. Rogal and K. Reuter: Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO₂(110). Physical Review Letters 100 (1), 016105–1-016105–4 (2008).

Rogal, J., K. Reuter and M. Scheffler: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (2007).

Rogal, J., K. Reuter and M. Scheffler: First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). Physical Review Letters 98 (4), 046101 (2007).

Zhang, Y., J. Rogal and K. Reuter: Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps. Physical Review B 74 (12), 125414 (2006).

Kiejna, A., G. Kresse, J. Rogal, A. De Sarkar, K. Reuter and M. Scheffler: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B 73 (3), 035404 (2006).

Rogal, J., K. Reuter and M. Scheffler: Thermodynamic stability of PdO surfaces. Physical Review B 69 (7), 075421 (2004).

Lundgren, E., J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter and M. Scheffler: Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters 92, 046101–1-046101–4 (2004).

Todorova, M., E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen and M. Scheffler: The Pd(100)-(√5 x √5)R27º-O surface oxide revisited. Surface Science 541, 101–112 (2003).

Rogal, J. and K. Reuter: Ab initio atomistic thermodynamics for surfaces: A primer. In: Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights. NATO Research and Technology Organisation, Neuilly-sur-Seine, 2–1-2–18 (2007).

Türk, H.: Active Site Generation and Deactivation of the Air Electrode in High Temperature Solid Oxide Cells. Technische Universität München

Rogal, J.: Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach. Freie Universität Berlin

Rogal, J.: Elektronenstruktur und Stabilität von Pd und PdO (Dichtefunktionaltheorierechnungen). Freie Universität Berlin Berlin