The recent shale gas boom in the US has made catalytic ethane dehydrogenation (EDH) an economically viable route to produce ethylene, a precursor for the synthesis of several commodity chemicals. Supported atomically dispersed metals and sub-nanometer clusters are an emerging class of catalysts that have been garnering attention for this reaction. Specifically, experimental reports have demonstrated that atomically dispersed Co(II) species on amorphous SiO2 (am-SiO2) are highly selective and promising catalysts for EDH. To acquire molecular level understanding of the structures and mechanisms at the surface of the support, we employ electronic structure calculations and microkinetic simulations within a multiscale modeling framework. In this talk, I will provide atomistic insights into the origins of EDH activity on the catalyst and discuss the effect of Co(II)’s local coordination environment on kinetics. The developed modeling framework is used to explain the superior activity of am-SiO2 compared to the crystalline BEA zeolite support.
373 Cory