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Hydride ions in oxide hosts hidden by hydroxide ions

Author

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  • Katsuro Hayashi

    (Center for Secure Materials, Materials and Structures Laboratory, Tokyo Institute of Technology
    †Present address: Department of Applied Chemistry, Kyushu University, Fukuoka 819-0395, Japan)

  • Peter V. Sushko

    (University College London
    †Present address: Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA)

  • Yasuhiro Hashimoto

    (Asahi Kasei Corporation)

  • Alexander L. Shluger

    (University College London)

  • Hideo Hosono

    (Frontier Research Center, Tokyo Institute of Technology)

Abstract

The true oxidation state of formally ‘H−’ ions incorporated in an oxide host is frequently discussed in connection with chemical shifts of 1H nuclear magnetic resonance spectroscopy, as they can exhibit values typically attributed to H+. Here we systematically investigate the link between geometrical structure and chemical shift of H− ions in an oxide host, mayenite, with a combination of experimental and ab initio approaches, in an attempt to resolve this issue. We demonstrate that the electron density near the hydrogen nucleus in an OH− ion (formally H+ state) exceeds that in an H− ion. This behaviour is the opposite to that expected from formal valences. We deduce a relationship between the chemical shift of H− and the distance from the H− ion to the coordinating electropositive cation. This relationship is pivotal for resolving H− species that are masked by various states of H+ ions.

Suggested Citation

  • Katsuro Hayashi & Peter V. Sushko & Yasuhiro Hashimoto & Alexander L. Shluger & Hideo Hosono, 2014. "Hydride ions in oxide hosts hidden by hydroxide ions," Nature Communications, Nature, vol. 5(1), pages 1-8, May.
    • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms4515
    DOI: 10.1038/ncomms4515
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    1. Yongli Cai & Li Rao & Yun Wang & Fei Chang & Teng He & Yang Zhao & Jiafeng Yu & Hong Wen & Jingai Hao & Anan Wu & Bing-Tao Guan & Jianping Guo & Ping Chen, 2025. "Fabrication of atomically dispersed barium hydride catalysts for the synthesis of deuterated alkylarenes," Nature Communications, Nature, vol. 16(1), pages 1-11, December.

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