What's KMC All About And Why Bother - References

References

  1. Stamatakis, M. and D. G. Vlachos (2011). "Equivalence of on-Lattice Stochastic Chemical Kinetics with the Well-Mixed Chemical Master Equation in the Limit of Fast Diffusion". Computers and Chemical Engineering, 35(12): 2602-2610. (doi: 10.1016/j.compchemeng.2011.05.008)
  2. Stamatakis, M. and S. Piccinin (2016). "Rationalising the relation between adlayer structure and observed kinetics in catalysis". ACS Catalysis, 6: 2105-2111. (doi: 10.1021/acscatal.5b02876)
  3. Piccinin, S. and M. Stamatakis (2014). "CO Oxidation on Pd(111): A First-Principles Based Kinetic Monte Carlo Study". ACS Catalysis, 4: 2143-2152. (doi: 10.1021/cs500377j)
  4. Nakai, I., H. Kondoh, T. Shimada, A. Resta, J. N. Andersen and T. Ohta (2006). "Mechanism of CO oxidation reaction on O-covered Pd(111) surfaces studied with fast x-ray photoelectron spectroscopy: Change of reaction path accompanying phase transition of O domains." Journal of Chemical Physics 124(22): 224712 (doi: 10.1063/1.2205856)
  5. First-principles in this context means that the kinetic parameters of the KMC model were obtained from quantum chemistry calculations, in particular, density functional theory.
  6. Stamatakis, M., Christiansen, M., D. G. Vlachos and G. Mpourmpakis (2012). "Multiscale Modeling Reveals Poisoning Mechanisms on MgO-supported Au Catalysts in CO Oxidation". Nano Letters, 2(7): 3621-3626. (doi: 10.1021/nl301318b)
  7. Nikbin, N., Austin, N., Vlachos, D., Stamatakis, M. and G. Mpourmpakis (2015). "Catalysis at the Sub-Nanoscale: Complex CO Oxidation Chemistry on a Few Au Atoms". Catalysis Science & Technology, 5(1): 134-141. (doi: 10.1039/C4CY01295J)
  8. Stamatakis, M. and D. G. Vlachos (2012). "Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers". ACS Catalysis, 2(12): 2648-2663. (doi: 10.1021/cs3005709)
  9. M. Stamatakis (2015). "Kinetic modelling of heterogeneous catalytic systems". Journal of Physics: Condensed Matter, 27: 013001. (doi: 10.1088/0953-8984/27/1/013001)