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      Establishing a discrete Ising model for zeolite deactivation: inspiration from the game of Go

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          Abstract

          A discrete model for zeolite deactivation is built considering cage connectivity, in the inspiration of the game of Go.

          Abstract

          Herein, we have built a discrete Ising model for deactivation considering the cage connectivity, inspired by the game of Go. An analytical solution for a simplistic 1D model is found, and it shows good consistency with the experimental results over ZSM-12. Some anomalous pseudo-phase transition phenomena in the deactivation process and in the acid density are presented by modeling the deactivation of SAPO-34. This model may bring new methodologies to research on the zeolite deactivation mechanism.

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          Methanol to Olefins (MTO): From Fundamentals to Commercialization

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            The mechanism of methanol to hydrocarbon catalysis.

            The process of converting methanol to hydrocarbons on the aluminosilicate zeolite HZSM-5 was originally developed as a route from natural gas to synthetic gasoline. Using other microporous catalysts that are selective for light olefins, methanol-to-olefin (MTO) catalysis may soon become central to the conversion of natural gas to polyolefins. The mechanism of methanol conversion proved to be an intellectually challenging problem; 25 years of fundamental study produced at least 20 distinct mechanisms, but most did not account for either the primary products or a kinetic induction period. Recent experimental and theoretical work has firmly established that methanol and dimethyl ether react on cyclic organic species contained in the cages or channels of the inorganic host. These organic reaction centers act as scaffolds for the assembly of light olefins so as to avoid the high high-energy intermediates required by all "direct" mechanisms. The rate of formation of the initial reaction centers, and hence the duration of the kinetic induction period, can be governed by impurity species. Secondary reactions of primary olefin products strongly reflect the topology and acid strength of the microporous catalyst. Reaction centers form continuously through some secondary pathways, and they age into polycyclic aromatic hydrocarbons, eventually deactivating the catalyst. It proves useful to consider each cage (or channel) with its included organic and inorganic species as a supramolecule that can react to form various species. This view allows us to identify structure-activity and structure selectivity relationships and to modify the catalyst with degrees of freedom that are more reminiscent of homogeneous catalysis than heterogeneous catalysis.
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              Relation between Catalytic Activity and Size of Particle

              E. Thiele (1939)
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                Author and article information

                Journal
                CSTAGD
                Catalysis Science & Technology
                Catal. Sci. Technol.
                Royal Society of Chemistry (RSC)
                2044-4753
                2044-4761
                2017
                2017
                : 7
                : 12
                : 2440-2444
                Affiliations
                [1 ]Beijing Key Laboratory of Green Reaction Engineering and Technology
                [2 ]Department of Chemical Engineering
                [3 ]Tsinghua University
                [4 ]Beijing 100084
                [5 ]China
                Article
                10.1039/C7CY00331E
                5b582cc3-9737-4e28-93b8-5d09287c3c7c
                © 2017
                History

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