Hydride ions in oxide hosts hidden by hydroxide ions

Katsuro Hayashi (), Peter V. Sushko (), Yasuhiro Hashimoto, Alexander L. Shluger and Hideo Hosono
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Katsuro Hayashi: Center for Secure Materials, Materials and Structures Laboratory, Tokyo Institute of Technology
Peter V. Sushko: University College London
Yasuhiro Hashimoto: Asahi Kasei Corporation
Alexander L. Shluger: University College London
Hideo Hosono: Frontier Research Center, Tokyo Institute of Technology

Nature Communications, 2014, vol. 5, issue 1, 1-8

Abstract: 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.

Date: 2014
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DOI: 10.1038/ncomms4515

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