Publication list

in print

P. Nolte, A. Stierle, O. Balmes, V. Srot, P. A. van Aken, L. P. H. Jeurgens, H. Dosch
Carbon incorporation and deactivation of MgO(001) supported Pd nanoparticles during CO oxidation
Catalysis Today


2008

N Seriani and F Mittendorfer
Platinum-group and noble metals under oxidizing conditions
J. Phys.: Condens. Matter 20, 184023 (2008)

J. Phys. Cond. Mat. special issue on gas / solid interfaces
edited by E. Lundgren and H. Over

P. Nolte, A. Stierle, N. Y. Jin-Phillip, N. Kasper, T. U. Schulli, H. Dosch
Shape Changes of Supported Rh Nanoparticles During Oxidation and Reduction Cycles
Science 321, 1654-1658 (2008)

P. Nolte, A. Stierle, N. Kasper, N. Y. Jin-Phillipp, H. Reichert, A. R¨hm, J. Okasinski, and H. Dosch, S. Schöder
Combinatorial High Energy X-Ray Microbeam Study of the size-dependent Oxidation of Pd Nanoparticles on MgO(100)
Phys. Rev. B 77, 115444 (2008)

C. Ellinger, A. Stierle, I. K. Robinson, A. Nefedov, H. Dosch
Atmospheric pressure oxidation of Pt(111)
J. Phys. Cond. Mat. 20, 184013 (2008)

P. Dudin, A. Barinov, L. Gregoratti, D. Sciani, Y.B. He, H. Over, M. Kiskinova
MgO-supported Rh particles and films: size, morphology and reactivity
J. Phys. Chem. C 112, 9040-9044 (2008)

J. Assmann, V. Narkhede, N.A. Breuer, M. Muhler, A.P. Seitsonen, M. Knapp, D. Crihan, A. Farkas, G. Mellau, H. Over
Heterogeneous Oxidation Catalysis on Ruthenium: Bridging the Pressure and Materials Gaps and Beyond
J. Phys.: Condens. Matter 20, 184017 (2008)

Y.B. He, A. Stierle, W.X. Li, A. Farkas, N. Kasper, H. Dosch, H. Over
Oxidation of Ir(111): from O-Ir-O trilayer to bulk oxide formation
J. Phys. Chem. C. 112, 11946-11953 (2008)

E. Lundgren, J. G. Wang, M. Ackermann, R. Westerström, J. Gustafson, A. Resta, A. Mikkelsen, J. N. Andersen, O. Balmes, X. Torrelles, J. W. M. Frenken, and B. Hammer
Structure and reactivity of a model catalyst alloy under realistic conditions
J. Phys. Cond. Matter. 20, 184018 (2008)

M. Rieger, 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)
Phys. Rev. Lett. 100, 016105 (2008)

J. Rogal, K. Reuter, and M. Scheffler
CO Oxidation on Pd(100) at Technologically Relevant Pressure Conditions: A First-Principles Kinetic Monte Carlo Study
Phys. Rev. B 77, 155410 (2008)

Y. Zhang and K. Reuter
First-Principles Statistical Mechanics Approach to Step Decoration at Surfaces
Chem. Phys. Lett 465, 303 (2008)

J. Klikovits, M. Schmid, L. R. Merte, P, Varga, R. Westerström, A. Resta, J. N. Andersen, J. Gustafson, A. Mikkelsen, E. Lundgren, F. Mittendorfer and G. Kresse
Step-orientation-dependent oxidation: from 1D to 2D oxides
Phys. Rev. Lett. 101, 266104 (2008)

R. Westerström, C. J. Weststrate,A. Resta, A. Mikkelsen, J. Schnadt, J. N. Andersen, E. Lundgren, M. Schmid, N. Seriani, F. Mittendorfer; J. Harl, G. Kresse
Stressing Pd atoms: Initial oxidation of the Pd(110) surface
Surf. Sci. 602, 2440 (2008)


2007

H. Bluhm, M. Havecker, A. Knop-Gericke, M. Kiskinova, R. Schlogl, M. Salmeron
In situ x-ray photoelectron spectroscopy studies of gas-solid interfaces at near-ambient conditions
MRS BULLETIN 32 (12), 1022-1030 (2007)

Novel in-situ techniques for nano catalysis
edited by A. Stierle and A. Molenbroek
MRS Bull. Vol. 32, 1001 (2007)

H. Over, Y.B. He, G. Mellau, A. Farkas, C. Korte, M. Chandhok, M. Fang
Long-term stability of Ru-based Protection Layers in EUV Lithography: A surface Science Approach
J. Vac. Sci & Technol. B 25, 1123-1138 (2007)

N. Seriani, O. Dubay, G. Kresse, and P. Varga, J. Klikovits, E. Napetschnig, M. Schmid
Surface oxides on Pd(111): STM and density functional calculations
PHYSICAL REVIEW B 76, 045405 (2007)

S. Ferrer, M. D. Ackermann, and E. Lundgren
In Situ Investigations of Chemical Reactions on Surfaces by X-Ray Diffraction at Atmospheric Pressures
MRS Bulletin 32, 1010 (2007)

Y. Zhang, V. Blum, and K. Reuter
On the Accuracy of First-Principles Lateral Interactions: O at Pd(100)
Phys. Rev. B 75, 235406 (2007)

R. Blume, M. Hävecker, S. Zafeiratos, D. Teschner, A. Knop-Gericke, R. Schlögl, P. Dudin, A. Barinov, and M. Kiskinova
Oxidation of methanol on Ru catalyst: effect of the reagents partial pressures on the catalyst oxidation state and selectivity
Cat. Tod. 124 71 (2007)

R. Blume, M. Havecker, S. Zafeiratos, D. Teschner, E. Kleimenov, A. Knop-Gericke, R. Schlögl, A. Barinov, S. Lizzit, P. Dudin, M. Kiskinova
Monitoring in-situ Catalytically Active States of Ru Catalysts for Different Methanol Oxidation Pathways
PCCP 9 209 (2007)

B. Temel, H. Meskine, K. Reuter, M. Scheffler, and H. Metiu
Does Phenomenological Kinetics Provide an Adequate Description of Heterogeneous Catalytic Reactions?
J. Chem. Phys. 126 204711 (2007)

J. Rogal and K. Reuter
Ab initio Atomistic Thermodynamics for Surfaces: A Primer
NATO-VKI Lecture Notes on Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights
Educational Notes RTO-EN-AVT-142, Neuilly-sur-Seine p. 2-1 and 2-18 (2007)

M. Knapp, D. Crihan, A.P. Seitsonen, E. Lundgren, A. Resta, J. N. Andersen, and H. Over
Complex Interaction of Hydrogen with the RuO2(110) surface
J. Phys. Chem. C 111, 5363 (2007)

R. Westerström, J. Gustafson, A. Resta, A. Mikkelsen, J. N. Andersen, E.Lundgren, N. Seriani, F. Mittendorfer, M. Schmid, J. Klikovits, P. Varga, M. D. Ackermann, J. W. M. Frenken, N. Kasper, A. Stierle
Oxidation of Pd(553): from ultrahigh vacuum to atmospheric pressure
Phys. Rev. B 76, 155410 (2007)

J. Rogal, K. Reuter, and M. Scheffler
CO Oxidation at Pd(100): A First-Principles Constrained Thermodynamics Study
Phys. Rev. B 75, 205433 (2007)

A. Reicho, A. Stierle, I. Costina, H. Dosch
Stranski-Krastanov like oxide growth on Ag(111) at atmospheric oxygen pressures
Surf. Sci. 601 L19-L23 (2007)

A. Stierle, I. Costina, S. Kumaragurubaran, and H. Dosch
In-situ x-ray diffraction study of Ag (100) at ambient oxygen pressures
J. Phys. Chem. C 111 10998 (2007)

Y. B. He, A. Goriachko, C. Korte, A. Farkas, G. Mellau, P. Dudin, L. Gregoriatti, A. Barinov, M. Kiskinova, A. Stierle, N. Kasper, S. Bajt, and H. Over
Oxidation and reduction of ultrathin nano-crystalline Ru films on Si(100): a model system for Ru-capped EUVL optics
J. Phys. Chem. C 111 0988 (2007)

J. Klikovits, E. Napetschnig, M. Schmid, O. Dubay, N. Seriani, G. Kresse, and P. Varga
Surface oxides on Pd(111)
Phys. Rev. B 76 045405 (2007)

P. Kostelnik, N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Sikola, P. Varga, and M. Schmid
The Pd(100)-(sqrt5xsqrt5)R27-O surface oxide: a LEED,DFT and STM study
Surf. Sci. 601 1574 (2007)

J. Rogal, K. Reuter, and M. Scheffler
First-Principles Statistical Mechanics Study of the Stability of a Sub-Nanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100),
Phys. Rev. Lett. 98 046101 (2007)


2006

M. Knapp, D. Crihan, A. Resta, E. Lundgren, J.N. Andersen, A.P. Seitsonen, M. Schmid, P. Varga, and H. Over
Unusual process of water formation on RuO2(110) by hydrogen exposure at room temperature
J. Phys. Chem. B 110 14007 (2006)

K. Reuter
Nanometer and Sub-Nanometer Thin Oxide Films at Surfaces of Late Transition Metals
in Nanocatalysis p. 343-376, U. Heiz, U. Landman (Eds.), Springer, Berlin (2006)

Y. Zhang, 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
Phys. Rev. B 74 125414 (2006)

K. Reuter
Insight Into a Pressure and Materials Gap: CO Oxidation at Ruthenium Catalysts
Oil & Gas Science and Technology 61 471 (2006)

R. Blume, M. Havecker, S. Zafeiratos, D. Teschner, E. Kleimenov, A. Knop-Gericke, R. Schlgl A. Barinov, P. Dudin, M. Kiskinova
Catalytically active states of Ru(0001) catalyst in CO oxidation reaction
J. Cat. 239 354 (2006)

C. Dri, C. Africh, F. Esch, G. Comelli, O. Dubay, L. Kohler, F. Mittendorfer, G. Kresse, P. Dudin and M. Kiskinova
Initial oxidation of the Rh(110) surface: Ordered adsorption and surface oxide structures
J. Chem. Phys 125 94701 (2006)

I. Costina, M. Schmid, H. Schiechl, M. Gajdos, A. Stierle, S. Kumaragurubaran, J. Hafner, H. Dosch, P. Varga
Combined STM, LEED and DFT study of Ag(100) exposed to oxygen near atmospheric pressures
Surf. Sci. 600 617 (2006)

N. Kasper, A. Stierle, P. Nolte, Y. Jin-Phillipp, T. Wagner, D.G. de Oteyza, H. Dosch
In-situ oxidation study of MgO(100) supported Pd nanoparticles
Surf. Sci. 600 2860 (2006)

S.Günther, R. Hoyer, H. Marbach, R. Imbihl, F. Esch, C. Africh, G. Comelli, M. Kiskinova
K and mixed K+O-adlayers on Rh(110)
J. Chem. Phys. 124 1470 (2006)

K. Reuter and M. Scheffler
First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Application to the CO Oxidation at RuO2(110)
Phys. Rev. B 73 , 045433 (2006)

J. Gustafson, A. Resta, A Mikkelsen, R. Westerström, J. N. Andersen, E. Lundgren, J. Weissenrieder, M. Schmid, P. Varga, N. Kasper, X. Torrelles, S. Ferrer, F. Mittendorfer, G. Kresse
Oxygen induced step-bunching and faceting of Rh(553)
Phys. Rev. B 74 , 035401 (2006)

E. Lundgren, A. Mikkelsen, J. N. Andersen, G. Kresse, M. Schmid, and P. Varga
Surface oxides on close-packed surfaces of late transition metals
J. Phys. Cond. Matter 18 , R481-R499 (2006)

J. Klikovits, M. Schmid, J. Gustafson, A. Mikkelsen, A. Resta, E. Lundgren, J. N. Andersen, and P. Varga
Kinetics of the reduction of the Rh(119 surface oxide: Linking spectroscopy and atomic-scale information
J. Phys. Chem. B, 110, 9966-9975 (2006)

N. Kasper, A. Stierle, P. Nolte, Y. Jin-Phillipp, T. Wagner, D.G. de Oteyza
In situ oxidation study of MgO(100) supported PD nanoparticles
Surface Science 600(14) 2860-2867 (2006)

M. Schmid, A. Reicho, A. Stierle, I. Costina, J. Klikovits, P. Kostelnik, O. Dubay, G. Kresse, J. Gustafson, E. Lundgren, J.N. Andersen, H. Dosch, and P. Varga
Structure of Ag(111)-p(4X4)-O: No Silver Oxide
Physical Review Letters 96, 146102 (2006)

J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler, and F. Besenbacher
Revisiting the Structure of the p(4X4) Surface Oxide on Ag(111)
Physical Review Letters 96, 146101 (2006)

Y. He, A. P. Seitsonen, H. Over
Ultrathin Rh films on Ru(0001): oxidation in confinement
Journal of Chemical Physics 124, 034706 (2006)

A. Kiejna, 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, 035404 (2006)




2005

P. Dudin, A. Barinov, L. Gregoratti, F. Esch, C. Alfrich, G. Comelli, and M. Kiskinova
Initial oxidation of a Rh(110) surface with molecular and atomic oxygen and reduction of the surface oxide with hydrogen
Journal of Physical Chemistry B 109, 13649 (2005)

A. Stierle, N. Kasper, H. Dosch, J. Gustafson, A. Mikkellsen, J. N. Andersen, and E. Lundgren
A surface x-ray study of the structure and morphology of the oxidized Pd(001) surface
Journal of Chemical Physics B 122, 044706 (2005)

Y.B. He, A.P. Seitsonen, and H. Over
Irregular stacking sequence in the initial growth of ultrathin Rh films on Ru(0001)
Physical Review B, 72, 075432 (2005)

B.L.M. Hendriksen, S.C. Bobaru, J.W.M. Frenken
Looking at heterogeneous catalysis at atmospheric pressure using tunnel vision
Topics in Catalysis 36, 43 (2005)

M.D. Ackermann, T.M. Pedersen, B.L.M. Hendriksen, O. Robach, S.C. Bobaru, I. Popa, C. Quiros, H. Kim, B. Hammer, S. Ferrer, J.W.M. Frenken
Structure and reactivity of surface oxides on Pt(110) during catalytic CO oxidation
Physical Review Letters 95, 255505 (2005)

J.G. Wang, W. X. Li, M. Borg, J. Gustafson, A. Mikkelsen, T.M. Pedersen, E. Lundgren, J. Weissenrieder, J. Klikovits, M. Schmid, B. Hammer, and J.N. Andersen
One dimensional PtO₂ oxide at Pt steps: formation and reaction with CO
Physical Review Letters 95, 256102 (2005)

Y. B. He, M. Knapp, E. Lundgren, and H. Over
Ru(0001) model catalyst under oxidizing and reducing reaction conditions: In-situ high pressure surface x-ray diffraction study
Journal of Physical Chemistry B 109(46), 21825 (2005)

R. Blume, H. Niehus, H. Conrad, A. Böttcher, L. Aballe, L.Gregoratti, A. Barinov, and M. Kiskinova
Identification of subsurface oxygen species during oxidation of Ru(0001)
Journal of Physical Chemistry B 109(29), 14052 (2005)

S. Günther, F. Esch, M. del Turco, C. Africh, G. Comelli and M. Kiskinova
K-stabilized high oxygen coverage states on Rh(110): a low pressure pathway to formation of surface oxide
Journal of Physical Chemistry B 109(24), 11980 (2005)

B.L.M. Hendriksen, S.C. Bobaru, J.W.M. Frenken
Bistability and oscillations in CO oxidation studied with scanning tunneling microscopy inside a reactor
Catalysis Today 105, 234-243 (2005)

M. Todorova, K. Reuter, and M. Scheffler
Density-functional theory study of the initial oxygen incorporation in Pd(111)
Physical Review B 71, 195403 (2005)

J. Gustafson, A. Mikkelsen, M. Borg, J. N. Andersen, E. Lundgren, C. Klein, W. Hofer, M. Schmid, P. Varga, L. Köhler, G. Kresse, N. Kasper, A. Stierle, and H. Dosch
Structure of a thin oxide film on Rh(100)
Physical Review B 71, 115442 (2005)

E. Lundgren, J. Gustafson, A. Resta, J. Weissenrieder, A. Mikkelsen, J. N. Andersen, L. Köhler, G. Kresse, J. Klikovits, A. Biederman, M. Schmid, P. Varga
The surface oxide as a source of oxygen (o) on Rh (111)
J. of El. Spec. rel. Phenomena 144, 367 (2005)

J. Aßmann, D.a Crihan, M. Knapp, E. Lundgren, E. Löffler, M. Muhler, V.Narkhede, H. Over, M. Schmid, P. Varga
Understanding the structural deactivation of Ruthenium catalysts on atomic scale
Angewandte Chemie Int. Ed. 44, 917 (2005)



2004

B.L.M. Hendriksen, S.C. Bobaru, J.W.M. Frenken
Oscillatory CO oxidation on Pd(100) studied with in situ scanning tunneling microscopy
Surface Science 552, 229 (2004)

L. Köhler, G. Kresse, M. Schmid, E. Lundgren, J. Gustafson, A. Mikkelsen, M. Borg, J. Yuhara, J. N. Andersen, M. Marsman, and P. Varga
High-coverage oxygen structures on Rh(111) - adsorbate repulsion and site preference is not enough
Physical Review Letters 93, 266103 (2004)

L. Aballe, A. Barinov, A. Locatelli, S. Heun, M. Kiskinova
Tuning surface reactivity via electron quantum confinement
Physical Review Letters 93, 196103 (2004)