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Catalytic reduction of NO with H2 on a square surface: a Monte Carlo simulation study

The catalytic reduction of NO with H2 is of considerable interest due to the pollution effects of NO in air. Previously, computer simulation studies of this reaction system have been made on the basis of a Langmuir–Hinshelwood (thermal) mechanism. We have studied a model through Monte Carlo simulation, which assumes that the reaction can proceed via a non-thermal (precursor) mechanism. When the motion of the precursor is taken into the first nearest neighbourhoods and NO is always adsorbed in a dissociated form, the model predicts a very small steady reactive window, which is limited by two irreversible phase transitions. However, diffusion of N atoms widens the reactive window considerably. When NO is adsorbed as a molecule (leading to dissociated adsorption if a vacancy pair is available), the motion of the precursor in the first neighbourhood does not provide any reactive region. Remarkably, diffusion of N atoms cannot change the situation in this case. However, desorption of NO provides some interesting results.