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Quantitative principle of shape-selective catalysis for a rational screening of zeolites for methanol-to-hydrocarbons
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  • Mingbin Gao,
  • Hua Li,
  • Junyi Yu,
  • Mao Ye,
  • Zhongmin Liu
Mingbin Gao
Dalian Institute of Chemical Physics, Chinese Academy of Sciences

Corresponding Author:[email protected]

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Hua Li
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
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Junyi Yu
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
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Mao Ye
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
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Zhongmin Liu
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
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Abstract

The production of hydrocarbons for the synthesis of readily available energy and multifunctional materials is of great importance in modern society. Zeolites have proven to be a boon for the targeted regulation of specific hydrocarbon as shape-selective catalyst in converting carbon resources. Yet our mechanistic understanding and quantitative description of shape-selectivity of zeolite catalysis remains rather limited, which restricts the upgrade of zeolite catalysts. Herein, we proposed quantitative principle of shape-selectivity for zeolite catalysis using methanol-to-hydrocarbons (MTH) as model. Combining with molecular simulations and infrared imaging, we unveil the competition of thermodynamic stability, preferential diffusion and favored secondary reactions between different hydrocarbons within zeolite framework are the essence of zeolite shape-selective catalysis. Notably, we provide methodology to in silico search for the optimal combination of framework topology and acidity properties of zeolites with operating conditions that potentially outperform commercial MTH catalysts to achieve high selectivity of desired hydrocarbon products.
22 May 2022Submitted to AIChE Journal
24 May 2022Submission Checks Completed
24 May 2022Assigned to Editor
25 May 2022Reviewer(s) Assigned
21 Jun 2022Editorial Decision: Revise Minor
20 Jul 20221st Revision Received
23 Jul 2022Submission Checks Completed
23 Jul 2022Assigned to Editor
24 Jul 2022Reviewer(s) Assigned
13 Aug 2022Editorial Decision: Accept
02 Sep 2022Published in AIChE Journal. 10.1002/aic.17881