I have been developing mesoscopic models for the heterogeneous atomic recombination and molecule formation, using both a deterministic description in terms of the mean coverage of adsorption sites and an innovative stochastic Kinetic Monte Carlo (KMC) scheme. The models include physisorption, chemisorption, thermal desorption, surface diffusion, and both Eley-Rideal and Langmuir-Hinshelwood recombination and have been applied to silica-like surfaces, including a distribution of reactivity on the surface.
Together with Daniil Marinov, we have proposed new KMC algorithm and shown it is efficient to investigate realistic systems. We have also used the KMC simulations to benchmark deterministic calculations and validate some of the approximations used in these latter models.
I have studied N and O recombination in silica, the conversion of NO into NO2 on the surface, and O3 and CO2 formation.
Last update: July 2019