Toward Understanding and Simplifying the Reaction Network of Ketene Production on ZnCr₂O₄ Spinel Catalysts
2021
Fu, Xiaoyan | Xiao, Jianping
It was found experimentally that a reduced ZnCr₂O₄ spinel performs well in syngas conversion to ketene (CH₂CO), which is a key intermediate for ethylene production. In this work, we have systematically investigated the stability of several ZnCr₂O₄ spinel surfaces by using first-principles calculations. It was identified via microkinetic modeling that the partially reduced ZnCr₂O₄ (111) surface is preferable to produce ketene. According to the microkinetic modeling, the key of ketene production is the coupling between CH₂* and CO*. However, half of the reactive sites were covered by CH₃CO* at a steady state, which is formed through the coupling of CH₃* and CO*, while it is hard to dehydrogenate to CH₂CO. Finally, we propose a global optimization algorithm for ranking the importance of elementary reactions and pathways, which can be considered as a useful tool for simplifying the reaction network and rational design of catalysts in the future.
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