Simulation of the catalytic oxidation of soot

Artikel i vetenskaplig tidskrift, 2013

Soot oxidation by supported metal nanoparticles is simulated by using the Monte Carlo technique. The coarse-grained lattice model proposed for this process describes the deposition, diffusion, aggregation and reaction of carbon nanoparticles. Each carbon or catalyst nanoparticle is assumed to occupy a single site of a 3D cubic lattice. With increasing deposition rate (or decreasing reaction rate), the model predicts a transition from the steady state with a submonolayer of soot to the growth of mesoscopic 3D carbon agglomerates. In these cases, the reaction rate is, respectively, close to and lower than the deposition rate.