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An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions pp 181–210Cite as

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Part of the book series: Lecture Notes in Physics ((LNP,volume 856))

Abstract

We discuss a number of complete surface reaction systems and show the benefits of using kinetic Monte Carlo simulations for modeling them. The following topics will be discussed: lateral interactions and the link with the occupation of unfavorable sites and the suppression of processes, the effect of the structure of the substrate on kinetics, the role of equilibrium and non-equilibrium phase transitions and symmetry breaking, and non-linear kinetics.

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Notes

  1. 1.

    Parts of Sect. 7.2 have been reprinted with permission from C.G.M. Hermse, F. Frechard, A.P. van Bavel, J.J. Lukkien, J.W. Niemantsverdriet, R.A. van Santen, A.P.J. Jansen, Combining density-functional calculations with kinetic models: NO/Rh(111), J. Chem. Phys. 118, 7081 (2003). Copyright 2003, American Institute of Physics.

  2. 2.

    Parts of Sect. 7.3 have been reprinted with permission from X.Q. Zhang, W.K. Offermans, R.A. van Santen, A.P.J. Jansen, A. Scheibe, U. Lins, R. Imbihl, Frozen thermal fluctuations in adsorbate-induced step restructuring, Phys. Rev. B 82, 113401 (2010). Copyright 2010, American Physical Society.

  3. 3.

    Parts of Sect. 7.4.2 have been reprinted with permission from C.G.M. Hermse, A.P. van Bavel, M.T.M. Koper, J.J. Lukkien, R.A. van Santen, A.P.J. Jansen, Modelling the butterfly: \((\sqrt{3}\times\sqrt{7})\) ordering on fcc(111) surfaces, Surf. Sci. 572, 247 (2004). Copyright 2004, Elsevier.

  4. 4.

    Parts of Sect. 7.5.1 have been reprinted with permission from J.P. Hovi, A.P.J. Jansen, R.M. Nieminen, Oscillating temporal behavior in an autocatalytic surface reaction model, Phys. Rev. E 55, 4170 (1997). Copyright 1997, American Physical Society.

  5. 5.

    Parts of Sect. 7.5.2 have been reprinted with permission from R. Salazar, A.P.J. Jansen, V.N. Kuzovkov, Synchronization of surface reactions via turing-like structures, Phys. Rev. E 69, 031604 (2004). Copyright 2004, American Physical Society.

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Authors and Affiliations

  1. ST/SKA, Eindhoven University of Technology, Eindhoven, Netherlands

    A. P. J. Jansen

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Jansen, A.P.J. (2012). Examples. In: An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions. Lecture Notes in Physics, vol 856. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-29488-4_7

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