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Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

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Abstract

Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active on the transition metal support as a result of mixing of the metal d and h-BN π bands.

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Acknowledgments

This work was supported by Elements Science and Technology Project of Ministry of Education, Culture, Sports, Science and Technology, Japan (MEXT) on “Nano-hybridized Precious metal-free Catalysts for Chemical Energy Conversion”. A part of this work was performed under a management of “Elements Strategy Initiative for Catalysts & Batteries (ESICB)” supported by MEXT program “Elements Strategy Initiative to Form Core Research Center” (since 2012). The computations were partly performed using the computer facilities of ESCIB, Kyoto and the Research Center for Computational Science, Okazaki, Japan.

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Authors and Affiliations

  1. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto, 615-8245, Japan

    Andrey Lyalin & Tetsuya Taketsugu

  2. Catalysis Research Center, Hokkaido University, Sapporo, 001-0021, Japan

    Akira Nakayama

  3. International Center for Materials Nanoarchitechtonics (WPI-MANA), National Institute for Materials Science (NIMS), Tsukuba, 305-0044, Japan

    Kohei Uosaki

  4. Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, 060-0810, Japan

    Tetsuya Taketsugu

Authors
  1. Andrey Lyalin
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  2. Akira Nakayama
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  3. Kohei Uosaki
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  4. Tetsuya Taketsugu
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Corresponding authors

Correspondence to Andrey Lyalin or Tetsuya Taketsugu.

Additional information

Andrey Lyalin—On leave from V. A. Fock Institute of Physics, St Petersburg State University, 198504 St Petersburg, Petrodvorez, Russia.

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Lyalin, A., Nakayama, A., Uosaki, K. et al. Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN. Top Catal 57, 1032–1041 (2014). https://doi.org/10.1007/s11244-014-0267-7

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