When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies

@inproceedings{Matera2012WhenAR,
  title={When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies},
  author={Sebastian Matera and Karsten Reuter},
  year={2012}
}
We investigate transport effects on in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two isothermal flow setups: (i) a channel flow with the gas-stream approaching the single crystal from the side, as it is representative for reactor scanning tunneling microscopy experiments and (ii) a stagnation flow with perpendicular impingement. Using the CO… CONTINUE READING
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