Perovskite-type hydrides

Figure 12.3 Crystal structure of perovskite-type hydride, KMgH3.

For any perovskite-type hydrides, M1M2H3/ (e.g., KMgH3, as shown in Figure 12.3), it is known that the Ml-H and M2-H interactions are rather ionic in character, even though covalent character still remains to some extent in the M2-H bond because of the shorter M2-H distance than the Ml-H distance. The covalent character further increases in case when M2 is a transition metal. As shown in Figure 12.4, the atomization energy diagram for perovskite-type... 

Figure 12.4 Atomization energy diagram for perovskite-type hydrides and binary hydrides.

Figure 12.5 AfMi vs. AEM2 diagram for perovskite-type hydrides.

Characteristics of Chemical Bond in Perovskite-Type Hydrides... 

Abstract The electronic structure of typical perovskite-type hydrides, MMgH3... 

The purpose of this study is to make clear the characteristics of the nature of the chemical bond in the perovskite-type hydrides, MMgH3 (M = Na, K, Rb), CaNiH3, and SrPdH3, with the aid of electric structure calculations. 

The hydrogen positions in the perovskite-type hydrides are sometimes difficult to be determined experimentally. So, in this study, the crystal structure of the perovskite-type hydrides are optimized by the total energy minimization. 

Figure 19.4 (a) lonicity of elements and (b) the bond order in the perovskite-type hydrides,... 

Figure 19.6 Correlation between enthalpy change of the perovskite-type hydrides, AH, and enthalpy change of the binary hydrides, AH2, in the dehydrogenation reaction.

Poster 12. Yoshifumi Shinzato, Kenji Komiya, Yoshitaka Takahashi, Hiroshi Yukawa, Masahiko Morinaga and Shinichi Orimo (Nagoya University, Tohoku University) Characteristics of Chemical Bond in Perovskite-Type Hydrides for Hydrogen Storage... 

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