Theoretical insights into how the first C–C bond forms in the methanol-to-olefin process catalysed by HSAPO-34

Literature Information

Publication Date 2016-04-29
DOI 10.1039/C5CP08029K
Impact Factor 3.676
Authors

Chao Peng, Haifeng Wang


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Abstract

We report here a comprehensive understanding of the first C–C coupling during the induction period of the methanol-to-olefin process using density functional theory with the HSE06 hybrid functional. We illustrate the possible routes of formation for the active carbenium ion (CH3OCH2+), which has been identified to play an important part in triggering the formation of the first C–C bond and the hydrocarbon pool species. CH3OCH2+ can be generated not only from dimethyl ether and Z(O)–CH3, but also from the reaction of HCHO and Z(O)–CH3, which has a lower effective barrier. An understanding of the dominance of CH3OCH2+ over other carbocations and direct C–C coupling pathways is presented and quantitatively analysed. The charge distribution in the formation of CH3OCH2+ is revealed and it is confirmed that the carbenium ion is thermodynamically more favoured than the radical. The subsequent reaction after the first C–C coupling was investigated, which uncovered some important active C2 species that possibly led to the formation of the active hydrocarbon pool intermediates and may finally realize the catalytic cycle.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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