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Methylcyclopentenyl cation mediated reaction route in methanol-to-olefins reaction over H-RUB-50 with small cavity

Journal of Energy Chemistry 2020年第6期29卷 25-30,I0002页

作者： Wenna Zhang Shutao Xu Yuchun Zhi Yingxu Wei Zhongmin Liu National Engineering Laboratory for Methanol to Olefins State Energy Low Carbon Catalysis and Engineering R&D CenterDalian National Laboratory for Clean EnergyiChEM(Collaborative Innovation Center of Chemistry for Energy Materials)Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina University of Chinese Academy of Sciences Beijing 100049China

Methylcyclopentenyl cations(MCP+)have been regarded as active intermediates during methanol conversion,however,their function mode in the reaction are still uncertain.In our recent report,trimethylcyclopentenyl cation(triMCP+)and its deprotonated counterpart(trimethylcyclopentadiene,tri MCP)were directly captured on H-RUB-50 catalyst with small cavity by the aid of in situ 13C MAS NMR spectroscopy,and their higher catalytic reactivity were clarified by 12C/13C-CH3OH isotopic switch experiment.In this contribution,an alternative route-cyclopentadienes-based cycle was applied on methanol conversion catalyzed on the H-RUB-50,in which ethene was produced with the participation of tri MCP+as critical intermediate.Then the cyclopentadienes-based cycle was predicted to be energetically favorable for ethene formation by density functional theory(DFT)calculations.The energetic comparison of paring mechanism in the aromatics-based cycle and cyclopentadienes-based cycle with the involvements of trimethylcyclopentadienyl(tri MCPdi+)and tri MCP+as the corresponding active intermediates suggests that cyclopentadienes-based cycle is a feasible route for ethene formation.Furthermore,this work highlights the importance of the steric constraint and the host-guest interaction induced by the zeolite with cavity structure in the formation of intermediates and reaction pathway.

关键词： Methanol to olefins H-RUB-50 Methylcyclopentenyl cation cyclopentadienes-based cycle

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