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Density-Functional Theoretical Study on the Role of Lewis and Brønsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration

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Abstract

Hydration of cyanopyridine on CeO2(110) surfaces was studied using periodic DFT+U calculations. One of two adsorption modes of 2-cyanopyridine occurs with two-point interaction which causes substrate specificity. A catalytic cycle for the hydration of 2-cyanopyridine was proposed. Cooperativity of Lewis and Brønsted acid sites was found to stabilize the intermediates for the hydration.

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Authors and Affiliations

  1. Department of Molecular Design and Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8603, Japan

    Kyoichi Sawabe, Yukio Yoshikawa & Atsushi Satsuma

Authors
  1. Kyoichi Sawabe
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  2. Yukio Yoshikawa
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  3. Atsushi Satsuma
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Correspondence to Kyoichi Sawabe.

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Sawabe, K., Yoshikawa, Y. & Satsuma, A. Density-Functional Theoretical Study on the Role of Lewis and Brønsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration. Top Catal 57, 1094–1102 (2014). https://doi.org/10.1007/s11244-014-0274-8

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  • DOI: https://doi.org/10.1007/s11244-014-0274-8

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