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Configuration and dynamics of hydride ions in the nitride-hydride catalyst Ca$$_{3}$$CrN$$_{3}$$H

Fine, L.*; Lav$'{e}$n, R.*; Wei, Z.*; 津森 竜也*; 陰山 洋*; 梶本 亮一  ; Jimen$'{e}$z-Ruiz, M.*; Koza, M. M.*; Karlsson, M.*

Fine, L.*; Lav$'{e}$n, R.*; Wei, Z.*; Tsumori, Tatsuya*; Kageyama, Hiroshi*; Kajimoto, Ryoichi; Jimen$'{e}$z-Ruiz, M.*; Koza, M. M.*; Karlsson, M.*

We report results on the configuration and vibrational dynamics of hydride-ions (H$$^{-}$$) in the novel nitridehydride catalyst Ca$$_{3}$$CrN$$_{3}$$H, by means of variable temperature inelastic neutron scattering (INS) experiments, harmonic phonon calculations, and machine-learning molecular dynamics (MLMD) calculations. The combined analyses of experimental and theoretical data show that the vibrational dynamics of H$$^{-}$$ are manifested as a broad, asymmetric vibrational band between 80 and 130 meV. Crucially, these modes are polarized along the crystallographic $$c$$ axis, and their dispersive character reveals significant interactions between neighbouring H$$^{-}$$ in the material. We find that most H$$^{-}$$ are surrounded by two other H$$^{-}$$ and that the H$$^{-}$$ sites of the studied sample have an occupancy of at least 95%. We argue that this high H$$^{-}$$ occupancy may be related to the material's high efficiency as a catalyst for ammonia synthesis.

使用言語

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English

掲載資料名

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Chemistry of Materials

巻

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37

号

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1

ページ数

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p.489 - 496

発行年月

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2024/12

発表会議名

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開催年月

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開催都市

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開催国

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キーワード

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no keyword

特許データ

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PDF

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論文URL

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https://doi.org/10.1021/acs.chemmater.4c02897

研究データの公開先DOI

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本成果にかかわる研究データのリンクです。

使用施設

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J-PARC物質・生命科学実験施設  

広報プレスリリース

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論文解説記事
(成果普及情報誌)

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受委託・共同研究相手機関

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Access

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- Accesses

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パーセンタイル：0.00

分野：Chemistry, Physical

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