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A Kinetic View on Proximity-dependent Selectivity of Carbon Dioxide Reduction on Bifunctional Catalysts

preprint
submitted on 25.05.2020 and posted on 27.05.2020 by 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.

History

Email Address of Submitting Author

hjjiang3@ustc.edu.cn

Institution

University of Science and Technology of China

Country

China

ORCID For Submitting Author

0000-0001-7243-5431

Declaration of Conflict of Interest

The authors declare no competing financial interest.

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