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Density Functional Theory Study on the Re Cluster/HZSM-5 Catalysis for Direct Phenol Synthesis from Benzene and Molecular Oxygen: Active Re Structure and Reaction Mechanism

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Abstract

DFT calculations have been achieved to obtain a convincing model for the active structure in a Re cluster/HZSM-5 catalyst active for direct phenol synthesis from benzene and molecular oxygen. Re10 clusters with interstitial N atoms composed of two Re octahedra edge-shared with each other were concluded as a stable active structure in agreement with the EXAFS analysis. The adsorption and behavior of benzene, oxygen atom and molecule and phenol on the Re cluster were examined to obtain the energy diagram for the phenol synthesis including intermediate and transition states, which explains the reaction steps for the phenol synthesis.

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Acknowledgements

This work was supported by Grant-In-Aid for Scientific Research on Priority Area for “Molecular Theory for Real Systems” (No. 461) from the Ministry of Education, Culture, Sports, Science and Technology, Japan. T.S. acknowledges the support by a Grand-in-Aid for Scientific Research (No. 19550008) from JSPS.

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Author notes

  1. M. Tada

    Present address: Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki, 444-8585, Japan

  2. Y. Iwasawa

    Present address: Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo, 182-8585, Japan

Authors and Affiliations

  1. Department of Complexity Science and Engineering, Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Chiba, 277-8561, Japan

    T. Sasaki

  2. Department of Chemistry, Graduate School of Science, The University of Tokyo, Hongo, Tokyo, 113-0033, Japan

    M. Tada & Y. Iwasawa

Authors
  1. T. Sasaki
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  2. M. Tada
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  3. Y. Iwasawa
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Correspondence to T. Sasaki.

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Sasaki, T., Tada, M. & Iwasawa, Y. Density Functional Theory Study on the Re Cluster/HZSM-5 Catalysis for Direct Phenol Synthesis from Benzene and Molecular Oxygen: Active Re Structure and Reaction Mechanism. Top Catal 52, 880–887 (2009). https://doi.org/10.1007/s11244-009-9225-1

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  • DOI: https://doi.org/10.1007/s11244-009-9225-1

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