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Local electronic structure of interstitial hydrogen in MgH$$_2$$ inferred from muon study

門野 良典*; 平石 雅俊*; 岡部 博孝*; 幸田 章宏*; 伊藤 孝

Journal of Physics; Condensed Matter, 35(28), p.285503_1 - 285503_13, 2023/07

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $$^circ$$C required for decomposition are major obstacles to small-scale applications such as automobiles. The local electronic structure of interstitial H in MgH$$_2$$ is an important fundamental knowledge in solving this problem, which has been studied mainly based on density functional theory (DFT). However, few experimental studies have been performed to assess the results of DFT calculations. We have therefore introduced muon (Mu) as pseudo-H into MgH$$_2$$ and investigated the corresponding interstitial H states by analyzing their electronic and dynamical properties in detail. As a result, we observed multiple Mu states similar to those observed in wide-gap oxides, and found that their electronic states can be attributed to relaxed-excited states associated with donor/acceptor levels predicted by the recently proposed ambipolarity model. This provides an indirect support for the DFT calculations on which the model is based via the donor/acceptor levels. An important implication of the muon results for improved hydrogen kinetics is that dehydrogenation, serving as a reduction for hydrides, stabilises the interstitial H$$^-$$ state.


Kinetic and Fourier transform infrared studies on the thermal decomposition of sodium hydride

河口 宗道

Journal of Physical Chemistry C, 125(22), p.11813 - 11819, 2021/06

 被引用回数:1 パーセンタイル:9.33(Chemistry, Physical)

等温及び一定加熱のTG-DTA、並びに、500-700Kの温度範囲で焼成前後の水素化ナトリウム(NaH)のFTIR測定を行った。等温TGからはNaH熱分解速度の温度依存性が約620Kで変曲点を持つことが分かった。これは、2種類の拡散水素と不動水素の状態によって引き起こされていると考えられる。またNaHとナトリウム(Na)のFTIRスペクトルは873.4, 1010.4, 1049.5, 1125.7cm$$^{-1}$$で特定の信号が観察された。焼成前のNaHあるいはNaのFTIR信号の積分値は、550K未満あるいは698K以上で焼成した後のNaHの積分値と同程度だった。602-667Kで焼成したNaHのFTIR信号の積分値は焼成前のNaHとNaの中間値であり、これはNa-Na結合が十分に成長しておらず、水素が金属Na中に共存していることを示している。またNaHの熱分解後の反応速度を予測するために、2種類の拡散・不動水素状態を仮定した反応速度モデルを提案した。シミュレーション結果からは、不動水素から拡散水素への遷移速度が約620Kでクロスオーバーするため、それに応じた熱分解速度の温度依存性として620Kで変曲点が見られることを明らかにした。


Surface modifications of hydrogen storage alloy by heavy ion beams with keV to MeV irradiation energies

阿部 浩之; 徳平 真之介*; 内田 裕久*; 大島 武

Nuclear Instruments and Methods in Physics Research B, 365(Part A), p.214 - 217, 2015/12



${it Ab initio}$ study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment

Sluiter, M. H. F.*; Belosludov, R. V.*; Jain, A.*; Belosludov, V. R.*; 安達 斉*; 川添 良幸*; 樋口 健二; 大谷 孝之

Lecture Notes in Computer Science 2858, p.330 - 341, 2003/00


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