The kinetics of surface reactions is normally described with macroscopic rate equations. There are different ways in which these equations can be used, but it is shown that they all have substantial drawbacks, which is the reason why we want to do kinetic Monte Carlo simulations. These simulations allow us to bridge the gap of many orders of magnitude in length and time scales between the processes on the atomic scale and the macroscopic kinetics.
KeywordsRate Equation Activation Barrier Atomic Scale Mean Field Approximation Coverage Dependence
- 1.M. Boudart, Kinetics of Chemical Processes (Prentice Hall, Englewood Cliffs, 1968) Google Scholar
- 2.R.A. van Santen, J.W. Niemantsverdriet, Chemical Kinetics and Catalysis (Plenum, New York, 1995) Google Scholar
- 3.J.A. Dumesic, D.F. Rudd, L.M. Aparicio, The Microkinetics of Heterogeneous Catalysis (Am. Chem. Soc., Washington, 1993) Google Scholar
- 4.C.G.M. Hermse, A.P.J. Jansen, in Catalysis, vol. 19, ed. by J.J. Spivey, K.M. Dooley (Royal Society of Chemistry, London, 2006) Google Scholar
- 14.D. Frenkel, B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, London, 2001) Google Scholar