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submitted on 25.05.2020 and posted on 27.05.2020by Huijun Jiang, Zhonghuai Hou, Yi Luo
Multifunctional catalysts with distinct functional
components are known to have much improved selectivity. However, the well-known
proximity-dependent selectivity observed in several high profile experiments is
yet to be understood. Here, we reveal that such dependence is closely
associated with the kinetics involved.
Based on reaction-diffusion dynamics together with kinetic Monte Carlo simulation on a coarse-grained model, one famous example of bifunctional catalysis, namely the proximity-dependent selectivity from carbon dioxide to liquid fuels on a bifunctional catalyst composed of HZSM-5 and In2O3, has been systematically examined. It is found that the diffusion kinetics of
the intermediate methanol generated on In2O3 plays a decisive
role for the selectively. For different In2O3/HZSM-5
proximities, the local methanol concentration induce a shift of the dominant
process for subsequent methanol-to-hydrocarbon reactions inside HZSM-5,
resulting in a preferred reaction window to generate favorable liquid fuels
with profound high selectivity. Our findings emphasize the importance of the
largely overlooked kinetic in the design of multifunctional catalysts.