Rogal, J., K. Reuter and M. Scheffler: CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study. In: Physical Review B 77, 15, 155410-1-155410-12 (2008).
url: http://dx.doi.org/10.1103/PhysRevB.77.155410
Rogal, J.: Catalytic oxidation at surfaces: insight from first-principles statistical mechanics. In: Journal of Physics: Condensed Matter 20, 6, 064240-064240 (2008).
doi: 10.1088/0953-8984/20/6/064240
url: http://www.iop.org/EJ/abstract/0953-8984/20/6/064240
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). In: Physical Review Letters 100, 1, 016105-1-016105-4 (2008).
url: http://dx.doi.org/10.1103/PhysRevLett.100.016105
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 (2007) 2-1-2-18.
url: http://www.rto.nato.int/abstracts.asp
Rogal, J., K. Reuter and M. Scheffler: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. In: Physical Review B 75, 20, 205433-1-205433-11 (2007).
url: http://dx.doi.org/10.1103/PhysRevB.75.205433
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). In: Physical Review Letters 98, 4, 046101-1-046101-4 (2007).
url: http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRLTAO000098000004046101000001&idtype=cvips
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. In: Physical Review B 74, 125414-1-125414-9 (2006).
Rogal, J.: Stability, composition and function of palladium surfaces in oxidizing environments: A first-principles statistical mechanics approach. Doktorarbeit, Freie Universit├Ąt Berlin, Berlin (2006).
url: http://www.diss.fu-berlin.de/2006/535/
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. In: Physical Review B 73, 3, 035404-1-035404-8 (2006).
url: http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRBMDO000073000003035404000001&idtype=cvips
Rogal, J., K. Reuter and M. Scheffler: Thermodynamic stability of PdO surfaces. In: Physical Review B 69, 075421-1-075421-8 (2004).
url: http://www.fhi-berlin.mpg.de/th/th.html
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