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Mechanistic insights into the dominant reaction route and catalyst deactivation in biogas reforming using ab initio microkinetic modeling

An ab initio microkinetic model (MKM) is developed to understand the reactivity trends of the terrace (111) and step (211) sites of transition metal catalysts for biogas reforming (BGR) to produce syngas. Over the (111) sites, Ni, Rh and Pd show high turnovers for CH4 consumption (>1 s−1), however, with enhanced coke formation (>0.1 s−1). In comparison, Co and Ru exhibit reduced coke formation rates ( 1 s−1) via methane dissociation. Here also on the (211) surface, Ru shows significantly reduced coke formation rates (0.1 s−1).