Computational chemistry for elucidating reaction mechanisms of graphene with relevant oxygen containing molecules

This project studied oxygen transfer reaction mechanisms. We focused into the mechanistic differences of the graphene reaction with H2O and CO2, including the effect of zigzag vs. armchair sites and their availability, also comparing with previous work on the NO and O2 reactions. We also compared models of graphene clusters vs. the extended edges of nanoribbons. We briefly studied the reaction of graphene with NO, N2O and NO2, and we made emphasis on the interactions of curved and non-curved extended edges with H2 and O2. An experimental plan was prepared to better understand the NO reaction, but the experiment was postponed due to the pandemic. Publications and manuscripts include thermodynamic and kinetics information of the reactions, and databases with calculated files and multimedia information. Three theses, one of them about NOx pollution, and a collaboration proposal with a soot formation modeling group were written. Three derived theses and a manuscript are in development.

More information: https://sites.google.com/view/aoyarzun/project