At relevant reaction conditions the surfaces of catalysts are frequently covered. This could cause reactions which are zeroth order with respect to vacant sites to be faster than other reactions. One such class of reaction, which we choose to call surface abstraction reactions, is described by a moiety being passed between two adsorbates. This general class of reactions is not widely discussed, but it is not completely absent from literature. There are many papers which discuss oxidative dehydrogenation reactions (ODH). This is a type of reaction where a hydrogen atom is passed between a carbon atom and an oxygen atom of two separate adsorbates. Here we study the class of surface abstraction reactions more generally and look at the role they play in Fischer-Tropsch synthesis (FTS) on Co(0001). Transition state searches were performed for 45 surface abstraction reactions. These reactions cover the transfer of both hydrogen and hydroxyl groups between two carbon atoms, and between a carbon and oxygen atom. The reactants and products were mixes of bidentate, monodentate, and physisorbed species. The data is used to construct BEP relations with varying levels of specificity. These relations are added to the open-source software package RMG. This software automatically generates and parameterizes microkinetic models. Many of the kinetic parameters in the models it generates come from BEP relations. Here we add this data to RMG so that it can make more reliable estimates for this class of reaction. We then use RMG with and without this data to generate a microkinetic model for FTS on Co(0001) where we consider carbon chains of up to size 4. We will look at the main reaction paths at relevant reaction conditions and perform sensitivity analysis to see what role surface abstraction reactions play.
