Former Post Doctoral Researcher
Descriptor based microkinetic models are a powerful tool that can assist in discovering novel highly-active heterogeneous catalysts. As the fundamental understanding progresses from elemental single-crystal transition-metal surfaces towards more complicated atomic motifs such as steps, oxides or nano particles first-principles based microkinetic approaches that move beyond the mean-field approximation may help elucidate their unique reaction characteristics.
To this end I am interested in developing first-principles based models for adsorbate-adsorbate interaction that can be applied in the presence of many different reaction intermediates. Models that scale expediently for many different adsorbate species are crucial to elucidate the influence of adsorbate-adsorbate interactions on reactivity and selectivity of complex catalytic reactions. A second project aims to integrate the lattice kinetic Monte Carlo method into the Catalysis Microkinetic Analysis Package (CatMAP) which has been developed in the group in order to contrast and complement mean-field based evaluations of microkinetic models with explicitly lattice based descriptions.